Molecule card · MolClass #13787
1965049
1965049: 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
- 13787
- InChIKey
- Not recorded
- Canonical SMILES
- COc6ccc7[nH]cc(CCn5c(cc4c5(CC3CN(C(=O)c1ccccc1)C(Cc2ccc(F)cc2)(C(=O)OC)C34))C(=O)N(C)C)c7(c6)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CC3Cc4c(ccn4CCc5c[nH]c6ccccc65)C3C2Cc7ccccc7
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 662.751 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.214
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1965049