Molecule card · MolClass #24907
3379-2073
3379-2073: 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
- 3379-2073Compound aggregation · compound_name
- MolClass ID
- 24907
- InChIKey
- QEBPLDMXOBQNCL-RCCKNPSSSA-N
- Canonical SMILES
- COc1ccc(cc1)C=C(NC(=O)c2ccccc2)C(=O)Nc3ccc(cc3)C(=O)O
- Standard InChI
- InChI=1S/C24H20N2O5/c1-31-20-13-7-16(8-14-20)15-21(26-22(27)17-5-3-2-4-6-17)23(28)25-19-11-9-18(10-12-19)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/b21-15+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC([CH]Nc2ccccc2)=Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.091
- 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 · 3379-2073