Molecule card · MolClass #14526
3573350
3573350: 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
- 14526
- InChIKey
- POZSUEKVLHNUDV-PKNBQFBNSA-N
- Canonical SMILES
- COc4ccc3c(ccc(C=Cc2cccc1ccccc12)[n+]3(CCN))c4
- Standard InChI
- InChI=1S/C24H23N2O/c1-27-22-13-14-24-20(17-22)10-12-21(26(24)16-15-25)11-9-19-7-4-6-18-5-2-3-8-23(18)19/h2-14,17H,15-16,25H2,1H3/q+1/b11-9+
- Stored Murcko scaffold
- c1ccc2[nH+]c(ccc2c1)C=Cc3cccc4ccccc43
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.302
- 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 · 3573350