Molecule card · MolClass #24736
5408-0722
5408-0722: 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
- 5408-0722Compound aggregation · compound_name
- MolClass ID
- 24736
- InChIKey
- AFQXAOUQZPFYDQ-LQWHRVPQSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)C4Nc2ccc(cc2C3C=CCC34)C(=O)O
- Standard InChI
- InChI=1S/C22H23NO2/c1-13(2)14-6-8-15(9-7-14)21-18-5-3-4-17(18)19-12-16(22(24)25)10-11-20(19)23-21/h3-4,6-13,17-18,21,23H,5H2,1-2H3,(H,24,25)/t17-,18+,21+/m1/s1
- 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.329
- 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 · 5408-0722