Molecule card · MolClass #17905
3119735
3119735: 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
- 17905
- InChIKey
- JYGPFQWILDYGRX-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(Nc2ccccc12)OCC[N+]3(C)(CCCCC3)
- Standard InChI
- InChI=1S/C18H25N2O/c1-15-14-18(19-17-9-5-4-8-16(15)17)21-13-12-20(2)10-6-3-7-11-20/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3/q+1
- Stored Murcko scaffold
- n1c(OCC[NH+]2CCCCC2)ccc3ccccc13
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.464
- 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 · 3119735