Molecule card · MolClass #14334
3187228
3187228: 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
- 14334
- InChIKey
- SGLIRYIHUBWGIP-UHFFFAOYSA-O
- Canonical SMILES
- Oc2ccc3cc[n+](Cc1cccc(c1)OC(F)(F)F)cc3(c2)
- Standard InChI
- InChI=1S/C17H12F3NO2/c18-17(19,20)23-16-3-1-2-12(8-16)10-21-7-6-13-4-5-15(22)9-14(13)11-21/h1-9,11H,10H2/p+1
- Stored Murcko scaffold
- c1ccc(cc1)C[n+]2ccc3ccccc3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.967
- 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 · 3187228