Molecule card · MolClass #6329
82789-18-2
82789-18-2: 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
- 6329
- InChIKey
- Not recorded
- Canonical SMILES
- OC(=O)C2Cc1c4ccccc4([nH]c1C(N2)c3ccccc3)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)C2NCCc3c4ccccc4[nH]c32
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.
- 82789-18-2#7862
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.834
- 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 · 82789-18-2