⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7194712 | 0.85 | — | — | |
| SCHEMBL7194716 | 0.85 | — | — | |
| SCHEMBL6560451 | 0.84 | — | — | |
| SCHEMBL29078345 | 0.81 | — | — | |
| SCHEMBL29170712 | 0.73 | — | — | |
| SCHEMBL5173659 | 0.73 | — | — | |
| SCHEMBL28622139 | 0.69 | — | — | |
| SCHEMBL18263236 | 0.68 | — | — | |
| SCHEMBL29066469 | 0.67 | — | — | |
| Propionaldehyde SCHEMBL1072724 | 0.66 | ALDH1A1 (0.33) | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-109534978-B | Crystallization method for improving crystal habit of ethyl vanillin by adding polyvinylpyrrolidone | 天津大学 | 2021-08-24 | — | — | CN | disclosed |