Register a compound
KIN-07 · EGFR mutant-selective — an exact duplicate is refused however it is spelled; close analogues are shown and must be acknowledged.
Structure
Registry check
Paste or type a structure. It is parsed here, canonicalised and compared with all 4,160 registered compounds — nothing is written until you submit.
Register
Attributed to M. Laurent (mlaurent) — the acting user, switched in the top bar. The registration is written to the audit trail with the structure and the analogues acknowledged.
RDKit does not run at runtime (ADR 0007), so this compound's properties will be estimated from the molecular graph and marked (est.) wherever they appear. It gets no InChIKey and no 2D depiction.
Examples
Try one
How the check works
The structure is parsed into a graph, then canonicalised by refining Morgan ranks and taking the smallest string the molecule can be written as — so two spellings of one molecule reduce to the same text, and an exact duplicate cannot slip through under another name.
Similarity is Tanimoto over Morgan fingerprints computed here, radius 2, 2,048 bits. Both are our own code, unit-tested against an RDKit oracle of 120 molecules and 114 pairs.
The registry behind this screen is a mock service sitting behind the interface a corporate registry adapter would implement (ADR 0006). Nothing leaves this machine.