Molecule card · MolClass #30393
26726976
26726976: 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
- 26726976Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30393
- InChIKey
- GYSQZQICXGFFNA-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ncc(C(=O)N=S(C)(=O)c1ccccc1)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H12N4O4S/c1-15-12(16(18)19)10(8-13-15)11(17)14-21(2,20)9-6-4-3-5-7-9/h3-8H,1-2H3
- Stored Murcko scaffold
- N(=[S]c1ccccc1)[CH]c2cn[nH]c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.3
- 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 · 26726976