Molecule card · MolClass #17169
1157014
1157014: 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
- 17169
- InChIKey
- Not recorded
- Canonical SMILES
- OCC1OC(C(O)C1(O))n6cnc5C(=O)NC(NC(=O)C(Cc2ccccc2)N3C(=O)c4ccccc4(C3(=O)))Nc56
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2ncn(c2nc1N[CH]C(n3cc4ccccc4c3)Cc5ccccc5)C6OCCC6
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 171.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 559.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.745
- 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 · 1157014