Molecule card · MolClass #5860
860-22-0
860-22-0: 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
- 5860
- InChIKey
- Not recorded
- Canonical SMILES
- Oc1c4cc(ccc4([nH]c1C2=Nc3ccc(cc3(C2(=O)))S(=O)(=O)O))S(=O)(=O)O
- Standard InChI
- null
- Stored Murcko scaffold
- N=1c2ccccc2[CH]C1c3cc4ccccc4[nH]3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 190.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.528
- 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 · 860-22-0