Molecule card · MolClass #24612
1501-1193
1501-1193: 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
- 1501-1193Compound aggregation · compound_name
- MolClass ID
- 24612
- InChIKey
- ZBTYFIVKRZUEAY-LTGZKZEYSA-N
- Canonical SMILES
- O=C(NC(=Cc1ccccc1)C(=O)NCc2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C23H20N2O2/c26-22(20-14-8-3-9-15-20)25-21(16-18-10-4-1-5-11-18)23(27)24-17-19-12-6-2-7-13-19/h1-16H,17H2,(H,24,27)(H,25,26)/b21-16+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC([CH]NCc2ccccc2)=Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.705
- 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 · 1501-1193