Molecule card · MolClass #23713
ZINC22059517
ZINC22059517: 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
- ZINC22059517Metabolite Likeness · compound_name
- MolClass ID
- 23713
- InChIKey
- GVZFJSDYLVRTLG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nc(nc(c1ccc(F)cc1)c2(C=O))S(C)(=O)=O
- Standard InChI
- InChI=1S/C15H15FN2O3S/c1-9(2)13-12(8-19)14(10-4-6-11(16)7-5-10)18-15(17-13)22(3,20)21/h4-9H,1-3H3
- Stored Murcko scaffold
- n1cnc(cc1)-c2ccccc2
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.
- ROSUVASTATIN#2272
- 659644#10938
- 1981251#15900
- 3026805#16005
- 103556348#25226
- 24808401#30044
- 16952930#44473
- AZM74#92112
- CN(C)c1cc(nc(N)n1)c1ccccc1#150921
- Nc1cc(nc(N)n1)c1ccc(Cl)cc1#154486
- Sc1nccc(n1)c1ccc(Cl)cc1#154602
- CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O#156074
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.086
- 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 · ZINC22059517