⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20105091 | 0.90 | — | — | |
| SCHEMBL19439490 | 0.78 | — | — | |
| SCHEMBL15468290 | 0.76 | — | — | |
| Hexane SCHEMBL28529694 | 0.75 | TSHR (0.58) | — | |
| SCHEMBL29693305 | 0.75 | TSHR (0.50) | — | |
| SCHEMBL6927405 | 0.73 | — | — | |
| Heptane SCHEMBL20637816 | 0.72 | TSHR (0.67) | — | |
| SCHEMBL16316864 | 0.71 | ANPEP (0.45) | — | |
| SCHEMBL15981077 | 0.71 | TSHR (0.53) | — | |
| SCHEMBL25823119 | 0.71 | TSHR (0.53) | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2020135644-A1 | GAS SAMPLING SYSTEM AND SAMPLING METHOD FOR FUEL CELL, CURRENT DENSITY DISTRIBUTION ESTIMATION METHOD FOR FUEL CELL, AND CALIBRATION METHOD FOR INTERNAL FUEL CELL STATE MODEL | 清华大学 | 2020-07-02 | — | — | WO | disclosed |