Molecule card · MolClass #7845
69866-21-3
69866-21-3: 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
- 7845
- InChIKey
- Not recorded
- Canonical SMILES
- COc3c(O)c1c(CCN1(C(N)=O))c2cc([nH]c23)C(=O)N6CCc5c4cc([nH]c4c(OC)c(O)c56)C(=O)N%10CC7CC79(C%10(=CC(=O)c8[nH]cc(C)c89))
- Standard InChI
- null
- Stored Murcko scaffold
- [N]1c2ccc3[nH]c(cc3c2CC1)[CH]N4c5ccc6[nH]c(cc6c5CC4)[CH]N7C8=C[CH]c9[nH]ccc9C8%10CC%10C7
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.
- 69866-21-3#6467
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 210.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 703.701 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.377
- 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.
Ames Categorization
Dataset #6 · 69866-21-3