Molecule card · MolClass #23743
ZINC14048324
ZINC14048324: 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
- ZINC14048324Metabolite Likeness · compound_name
- MolClass ID
- 23743
- InChIKey
- JTNFLSWEVUQFIK-INIZCTEOSA-N
- Canonical SMILES
- NC(=O)C(OC(=O)CCNS(=O)(=O)c1ccc(cc1)OC(F)(F)F)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C18H16F4N2O6S/c19-12-3-1-11(2-4-12)16(17(23)26)29-15(25)9-10-24-31(27,28)14-7-5-13(6-8-14)30-18(20,21)22/h1-8,16,24H,9-10H2,(H2,23,26)/t16-/m0/s1
- Stored Murcko scaffold
- O([CH]CCNSc1ccccc1)Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.289
- 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 · ZINC14048324