Molecule card · MolClass #18314
3022817
3022817: 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
- 18314
- InChIKey
- XBIXRQKLDQLKKB-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccccc1C=2CC(O)(NN=2)C(F)(F)F
- Standard InChI
- InChI=1S/C10H9F3N2O2/c11-10(12,13)9(17)5-7(14-15-9)6-3-1-2-4-8(6)16/h1-4,15-17H,5H2
- Stored Murcko scaffold
- N=1NCCC1c2ccccc2
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.
- 1922064#15554
- 14743294#48182
- OC1(CC(=NN1)c1ccccc1)C(F)(F)F#154644
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.764
- 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 · 3022817