Molecule card · MolClass #32994
26664232
26664232: 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
- 26664232Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32994
- InChIKey
- QDONCQOUXLTDJV-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)c2cc(c(Sc1ccccc1(N))s2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H12N2O4S3/c1-2-21(17,18)11-7-9(14(15)16)12(20-11)19-10-6-4-3-5-8(10)13/h3-7H,2,13H2,1H3
- Stored Murcko scaffold
- s1cccc1Sc2ccccc2
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
- 3
- 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
- 165.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.183
- 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 · 26664232