Molecule card · MolClass #17187
1955025
1955025: 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
- 17187
- InChIKey
- YEYJVNQDRAOQDL-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C=1CC(=Nc2ccccc2(N=1))c3cccs3
- Standard InChI
- InChI=1S/C14H9F3N2S/c15-14(16,17)13-8-11(12-6-3-7-20-12)18-9-4-1-2-5-10(9)19-13/h1-7H,8H2
- Stored Murcko scaffold
- N1=CCC(=Nc2ccccc12)c3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.294
- 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 · 1955025