Molecule card · MolClass #14502
3573007
3573007: 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
- 14502
- InChIKey
- RKBFRUFULLLUOX-MDZDMXLPSA-N
- Canonical SMILES
- NCCCCCC[n+]2ccc(C=Cc1ccccc1(C#N))cc2
- Standard InChI
- InChI=1S/C20H24N3/c21-13-5-1-2-6-14-23-15-11-18(12-16-23)9-10-19-7-3-4-8-20(19)17-22/h3-4,7-12,15-16H,1-2,5-6,13-14,21H2/q+1/b10-9+
- 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
- 2
- 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
- 53.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.254
- 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 · 3573007