⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL78077 | 0.89 | — | — | |
| Iodide SCHEMBL916721 | 0.85 | — | — | |
| Hydrochloric Acid SCHEMBL4633139 | 0.85 | — | — | |
| Methyl Alcohol SCHEMBL28162078 | 0.85 | — | — | |
| Ammonia Solution, Strong SCHEMBL27583933 | 0.85 | — | — | |
| Bromide SCHEMBL10831404 | 0.85 | — | — | |
| SCHEMBL27392294 | 0.83 | — | — | |
| Bromide SCHEMBL27962443 | 0.81 | — | — | |
| Iodide SCHEMBL11696034 | 0.81 | — | — | |
| Urea SCHEMBL27606252 | 0.79 | — | — |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0558799-A2 | Catalyst and process for the production of 3-cyano-3,5,5-trialkylcyclohexanone | ELF ATOCHEM NORTH AMERICA, INC. (US) | 1993-09-08 | — | — | EP | disclosed |
| US-5183915-A | Reacting with hydrocyanide in presence of quaternary ammonium or phosphonium cyanide in absence of water | ELF ATOCHEM NORTH AMERICA, INC. (US) | 1993-02-02 | — | — | US | disclosed |