Molecule card · MolClass #24641
2332-1381
2332-1381: 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
- 2332-1381Compound aggregation · compound_name
- MolClass ID
- 24641
- InChIKey
- HRZYNXFXYZWMLM-QGOAFFKASA-N
- Canonical SMILES
- COc1ccc(cc1)C=C(NC(=O)c2ccccc2)C(=O)NC(C)C
- Standard InChI
- InChI=1S/C20H22N2O3/c1-14(2)21-20(24)18(13-15-9-11-17(25-3)12-10-15)22-19(23)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,21,24)(H,22,23)/b18-13+
- Stored Murcko scaffold
- c1ccc(cc1)C=CN[CH]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.793
- 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 · 2332-1381