Molecule card · MolClass #4635
66789-82-0
66789-82-0: 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
- MolClass ID
- 4635
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(COc1cc(c(cc1Cl)Cl)Cl)NC(Cc2c[nH]c3ccccc23)C(O)=O
- Standard InChI
- null
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NCCc2c[nH]c3ccccc32
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.
- 50649-06-4#6166
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.27
- 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.
Toxicity Benchmark
Dataset #5 · 66789-82-0