Molecule card · MolClass #14500
3572996
3572996: 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
- 14500
- InChIKey
- LOEISEZZKYSNCQ-VOTSOKGWSA-N
- Canonical SMILES
- NCC[n+]3ccc(C=Cc1ccc(cc1)c2ccccc2)cc3
- Standard InChI
- InChI=1S/C21H21N2/c22-14-17-23-15-12-19(13-16-23)7-6-18-8-10-21(11-9-18)20-4-2-1-3-5-20/h1-13,15-16H,14,17,22H2/q+1/b7-6+
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(C=Cc3cc[nH+]cc3)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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.039
- 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 · 3572996