Molecule card · MolClass #18447
1922612
1922612: 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
- 18447
- InChIKey
- FTTNFYSXKRFCCW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(co1)C34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C14H19NO/c1-9-15-13(8-16-9)14-5-10-2-11(6-14)4-12(3-10)7-14/h8,10-12H,2-7H2,1H3
- Stored Murcko scaffold
- n1cocc1C23CC4CC(CC(C4)C2)C3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.571
- 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 · 1922612