Molecule card · MolClass #27439
26657526
26657526: 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
- 26657526Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27439
- InChIKey
- UCUCHEUQKVFIMZ-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)c1cc(c2no[n+]([O-])c2(c1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C7H5N3O6S/c1-17(14,15)4-2-5(9(11)12)7-6(3-4)10(13)16-8-7/h2-3H,1H3
- Stored Murcko scaffold
- n1o[nH+]c2ccccc12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.187
- 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 · 26657526