Molecule card · MolClass #14499
3572985
3572985: 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
- 14499
- InChIKey
- IQSLJWOWMPQZOH-AATRIKPKSA-N
- Canonical SMILES
- NCCCCCC[n+]2ccc(C=Cc1ccc(cc1)Br)cc2
- Standard InChI
- InChI=1S/C19H24BrN2/c20-19-9-7-17(8-10-19)5-6-18-11-15-22(16-12-18)14-4-2-1-3-13-21/h5-12,15-16H,1-4,13-14,21H2/q+1/b6-5+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2cc[nH+]cc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.329
- 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 · 3572985