Molecule card · MolClass #14487
3572598
3572598: 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
- 14487
- InChIKey
- SCBJURDWMLVZBK-UHFFFAOYSA-O
- Canonical SMILES
- C=Cc3cccc(C=Cc2c(O)ccc1ccccc12)[n+]3(CCN)
- Standard InChI
- InChI=1S/C21H20N2O/c1-2-17-7-5-8-18(23(17)15-14-22)11-12-20-19-9-4-3-6-16(19)10-13-21(20)24/h2-13H,1,14-15,22H2/p+1
- Stored Murcko scaffold
- c1ccc(C=Cc2cccc3ccccc32)[nH+]c1
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.
- 3573800#14539
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.23
- 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 · 3572598