Molecule card · MolClass #14513
3573106
3573106: 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
- 14513
- InChIKey
- JACQYTJDZSIFLV-OWOJBTEDSA-N
- Canonical SMILES
- NCC[n+]2ccc(C=Cc1ccc(cc1)Br)cc2
- Standard InChI
- InChI=1S/C15H16BrN2/c16-15-5-3-13(4-6-15)1-2-14-7-10-18(11-8-14)12-9-17/h1-8,10-11H,9,12,17H2/q+1/b2-1+
- 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.897
- 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 · 3573106