Molecule card · MolClass #23741
ZINC00565097
ZINC00565097: 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
- Imported compound names
- ZINC00565097Metabolite Likeness · compound_name
- MolClass ID
- 23741
- InChIKey
- XAJFSXCDNPQGHJ-LHHJGKSTSA-M
- Canonical SMILES
- Oc1ccc(cc1)C=Nn2c(nnc2[S-])C(F)(F)F
- Standard InChI
- InChI=1S/C10H7F3N4OS/c11-10(12,13)8-15-16-9(19)17(8)14-5-6-1-3-7(18)4-2-6/h1-5,18H,(H,16,19)/p-1/b14-5+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.327
- 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.
Metabolite Likeness
Dataset #15 · ZINC00565097