Molecule card · MolClass #18309
1184940
1184940: 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
- 18309
- InChIKey
- Not recorded
- Canonical SMILES
- OCC1CC(=O)C(CN1)OCc2ccccc2
- Standard InChI
- null
- Stored Murcko scaffold
- n1cccc(OCc2ccccc2)c1
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.
- 17411345#46209
- 847418#48584
- [O-][N+](=O)c1nc(C)ccc1OCc1ccc(C)cc1#154285
- CN(C)C=Nc1ncccc1OCc1ccc(Cl)c(Cl)c1#154300
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.121
- 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 · 1184940