Molecule card · MolClass #13799
1965362
1965362: 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
- 13799
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)C7(Cc1ccccc1)(C5C(Cc4c5(cc(C(=O)N(C)C)n4(Cc2[nH]c3ccccc3(n2))))CN7(C(=O)c6ccccc6))
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Cn3ccc4c3CC5CN([CH]c6ccccc6)C(Cc7ccccc7)C45
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.
- 24707937#33835
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 601.696 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.177
- 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 · 1965362