Molecule card · MolClass #26052
17402563
17402563: 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
- 17402563Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26052
- InChIKey
- FFZGJXPHJKGRRR-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1cccn1c2ccsc2(C(=O)OC)
- Standard InChI
- InChI=1S/C12H12N2O3S/c1-13-11(15)9-4-3-6-14(9)8-5-7-18-10(8)12(16)17-2/h3-7H,1-2H3,(H,13,15)
- Stored Murcko scaffold
- s1ccc(c1)-n2cccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.43
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17402563