Molecule card · MolClass #24352
1252-1580
1252-1580: 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
- 1252-1580Compound aggregation · compound_name
- MolClass ID
- 24352
- InChIKey
- YQLKZQZPZDXNFB-DEDYPNTBSA-N
- Canonical SMILES
- C=Cc1ccc(cc1)N=Cc3c(O)ccc2ccccc23
- Standard InChI
- InChI=1S/C19H15NO/c1-2-14-7-10-16(11-8-14)20-13-18-17-6-4-3-5-15(17)9-12-19(18)21/h2-13,21H,1H2/b20-13+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.173
- 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 · 1252-1580