Molecule card · MolClass #34499
26730641
26730641: 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
- 26730641Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34499
- InChIKey
- WUEMQGZUIMZWNY-UHFFFAOYSA-N
- Canonical SMILES
- CSc2nsc(c2(C(=O)NC(=O)Nc1cccnc1))SC
- Standard InChI
- InChI=1S/C12H12N4O2S3/c1-19-10-8(11(20-2)21-16-10)9(17)15-12(18)14-7-4-3-5-13-6-7/h3-6H,1-2H3,(H2,14,15,17,18)
- Stored Murcko scaffold
- n1scc(c1)[CH]N[CH]Nc2cnccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.22
- 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 · 26730641