Molecule card · MolClass #24904
3226-2181
3226-2181: 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
- 3226-2181Compound aggregation · compound_name
- MolClass ID
- 24904
- InChIKey
- ATKXPZXYDYKSAM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CC(=O)Nc2ccccc2(C(=O)O)
- Standard InChI
- InChI=1S/C16H15NO4/c1-21-12-8-6-11(7-9-12)10-15(18)17-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Cc2ccccc2
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.
- 1683269#13562
- 24796493#34681
- 22415312#49872
- CCC(C(=O)Nc1ccc(cc1)C(F)(F)F)c1ccccc1#154182
- COc1ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1#154893
- CC(C)(C)c1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1#154921
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.764
- 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 · 3226-2181