Molecule card · MolClass #6673
111858-66-3
111858-66-3: 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
- 6673
- InChIKey
- Not recorded
- Canonical SMILES
- O=NN(CCc1c[nH]c2ccccc12)C3OCC(O)C(O)C3(O)
- Standard InChI
- null
- Stored Murcko scaffold
- O1CCCCC1NCCc2c[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.
- 111955-22-7#3062
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.317
- 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 · 111858-66-3