Molecule card · MolClass #14520
3573210
3573210: 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
- 14520
- InChIKey
- SXMUYQJUBISSSW-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc3c(ccc(C=Cc1cn(C)c2ccccc12)[n+]3(CCN))c4
- Standard InChI
- InChI=1S/C23H24N3O/c1-25-16-18(21-5-3-4-6-23(21)25)8-10-19-9-7-17-15-20(27-2)11-12-22(17)26(19)14-13-24/h3-12,15-16H,13-14,24H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc2[nH+]c(ccc2c1)C=Cc3c[nH]c4ccccc34
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.
- 24822843#49133
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
- 44.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.411
- 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 · 3573210