Molecule card · MolClass #24613
1502-1221
1502-1221: 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
- 1502-1221Compound aggregation · compound_name
- MolClass ID
- 24613
- InChIKey
- AVZBZOJEDFKDIG-VKAVYKQESA-N
- Canonical SMILES
- COCCNC(=O)C(=Cc1ccccc1)NC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C19H20N2O3/c1-24-13-12-20-19(23)17(14-15-8-4-2-5-9-15)21-18(22)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,20,23)(H,21,22)/b17-14-
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.805
- 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 · 1502-1221