Molecule card · MolClass #24702
4157-1124
4157-1124: 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
- Imported compound names
- 4157-1124Compound aggregation · compound_name
- MolClass ID
- 24702
- InChIKey
- KZEFPCJXJJHUOS-RVDMUPIBSA-N
- Canonical SMILES
- COc1ccc(cc1)C=C3CCc2cc(ccc2C3(=O))OC
- Standard InChI
- InChI=1S/C19H18O3/c1-21-16-7-3-13(4-8-16)11-15-6-5-14-12-17(22-2)9-10-18(14)19(15)20/h3-4,7-12H,5-6H2,1-2H3/b15-11+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]c3ccccc3CC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.746
- 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.
Compound aggregation
Dataset #16 · 4157-1124