Molecule card · MolClass #16061
1948474
1948474: 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
- 16061
- InChIKey
- WMYYICLBILQEBW-UHFFFAOYSA-N
- Canonical SMILES
- CNc2nc(Nc1ccccc1)nc(n2)OCC(F)(F)F
- Standard InChI
- InChI=1S/C12H12F3N5O/c1-16-9-18-10(17-8-5-3-2-4-6-8)20-11(19-9)21-7-12(13,14)15/h2-6H,7H2,1H3,(H2,16,17,18,19,20)
- Stored Murcko scaffold
- n1cnc(nc1)Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.281
- 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 · 1948474