Molecule card · MolClass #17723
1911966
1911966: 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
- 17723
- InChIKey
- HWUAAKUUJSUKTE-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cc(n2nc(cc2(n1))c3ccccc3)C(F)(F)F
- Standard InChI
- InChI=1S/C14H7F6N3/c15-13(16,17)10-7-11(14(18,19)20)23-12(21-10)6-9(22-23)8-4-2-1-3-5-8/h1-7H
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.748
- 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 · 1911966