Molecule card · MolClass #24935
5871-1853
5871-1853: 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
- 5871-1853Compound aggregation · compound_name
- MolClass ID
- 24935
- InChIKey
- PAORKHPUYWRMMU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Oc3ccc4C(=O)N(c2ccc(cc2)C(=O)O)C(=O)c4(c3)
- Standard InChI
- InChI=1S/C22H15NO5/c1-13-2-8-16(9-3-13)28-17-10-11-18-19(12-17)21(25)23(20(18)24)15-6-4-14(5-7-15)22(26)27/h2-12H,1H3,(H,26,27)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc3cn(cc3c2)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.233
- 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 · 5871-1853