Molecule card · MolClass #24823
C301-0281
C301-0281: 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
- C301-0281Compound aggregation · compound_name
- MolClass ID
- 24823
- InChIKey
- RPYFKUNJJXTMKJ-PTNGSMBKSA-N
- Canonical SMILES
- COc2ccccc2(NC(=O)C(O)=CC(=O)c1ccccc1)
- Standard InChI
- InChI=1S/C17H15NO4/c1-22-16-10-6-5-9-13(16)18-17(21)15(20)11-14(19)12-7-3-2-4-8-12/h2-11,20H,1H3,(H,18,21)/b15-11-
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=C[CH]Nc2ccccc2
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.
- C301-0280#24822
- JFD 00022#80479
- O=C(Nc1ccccc1)C(O)=CC(=O)c1ccc(Br)cc1#150806
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
- 297.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.713
- 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 · C301-0281