Molecule card · MolClass #14539
3573800
3573800: 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
- 14539
- InChIKey
- KQLNMKKYQNOOEG-UHFFFAOYSA-O
- Canonical SMILES
- NCC[n+]3ccccc3(C=Cc2c(O)ccc1ccccc12)
- Standard InChI
- InChI=1S/C19H18N2O/c20-12-14-21-13-4-3-6-16(21)9-10-18-17-7-2-1-5-15(17)8-11-19(18)22/h1-11,13H,12,14,20H2/p+1
- Stored Murcko scaffold
- c1ccc(C=Cc2cccc3ccccc32)[nH+]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.
- 3572598#14487
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.626
- 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 · 3573800