Molecule card · MolClass #13792
1965187
1965187: 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
- 13792
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)CC8(C(=O)OC)(C6C(Cc5c6(cc(C(=O)N2CCCC2)n5(Cc3[nH]c4ccccc4(n3))))CN8(C(=O)c7ccccc7))
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Cn3c(cc4c3CC5CN([CH]c6ccccc6)C(Cc7ccccc7)C45)[CH]N8CCCC8
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 657.759 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.598
- 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 · 1965187