Molecule card · MolClass #30026
24805786
24805786: 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
- 24805786Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30026
- InChIKey
- XATACZAJDNAJOC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC2=NN(C(C)=O)C(c1ccc(C)cc1)S2
- Standard InChI
- InChI=1S/C13H15N3O2S/c1-8-4-6-11(7-5-8)12-16(10(3)18)15-13(19-12)14-9(2)17/h4-7,12H,1-3H3,(H,14,15,17)
- Stored Murcko scaffold
- N=1[N]C(SC1)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.166
- 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 · 24805786