Molecule card · MolClass #12924
1916823
1916823: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12924
- InChIKey
- YSEMBYWAAKOCKW-UKVBVZPVSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=C3CCC(=Cc2ccc(O)cc2)C3(=O)
- Standard InChI
- InChI=1S/C19H16O3/c20-17-7-1-13(2-8-17)11-15-5-6-16(19(15)22)12-14-3-9-18(21)10-4-14/h1-4,7-12,20-21H,5-6H2/b15-11-,16-12+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 1404#19893
- 4536#22878
- 24814700#34637
- COc1ccc(C=C2CCC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC#154447
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.684
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Xenopus Actin Polymerization
Dataset #12 · 1916823