Molecule card · MolClass #24893
1959-0107
1959-0107: 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
- 1959-0107Compound aggregation · compound_name
- MolClass ID
- 24893
- InChIKey
- IXBKINLVVQKXHR-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c2cccc3C1C=CCC1C(Nc23)c4ccccc4
- Standard InChI
- InChI=1S/C19H17NO2/c21-19(22)16-11-5-10-15-13-8-4-9-14(13)17(20-18(15)16)12-6-2-1-3-7-12/h1-8,10-11,13-14,17,20H,9H2,(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3ccccc3C4C=CCC42
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
- 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
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.353
- 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 · 1959-0107