Molecule card · MolClass #17746
1908026
1908026: 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
- 17746
- InChIKey
- CXFHMKGETYGQQE-KPSZGOFPSA-N
- Canonical SMILES
- Cn2nc(c(C=NOC(=O)c1ccc(cc1)Cl)c2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C13H8Cl2F3N3O2/c1-21-11(15)9(10(20-21)13(16,17)18)6-19-23-12(22)7-2-4-8(14)5-3-7/h2-6H,1H3/b19-6+
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=Cc2cn[nH]c2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.123 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.447
- 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 · 1908026