Molecule card · MolClass #16499
1683410
1683410: 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
- 16499
- InChIKey
- KZULBMIDVLXBEZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3NC(C)C1CC(C)OC1c3(c2)
- Standard InChI
- InChI=1S/C14H15NO/c1-8-4-5-13-12(6-8)14-11(10(3)15-13)7-9(2)16-14/h4-6,9H,7H2,1-3H3
- Stored Murcko scaffold
- n1cc2c(OCC2)c3ccccc13
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.
- 49646134#29336
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.387
- 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 · 1683410