Molecule card · MolClass #31520
22405388
22405388: 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
- 22405388Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31520
- InChIKey
- XKWXOKRHPNAZFU-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccccc1SNc2ccccn2
- Standard InChI
- InChI=1S/C11H9N3O2S/c15-14(16)9-5-1-2-6-10(9)17-13-11-7-3-4-8-12-11/h1-8H,(H,12,13)
- Stored Murcko scaffold
- n1ccccc1NSc2ccccc2
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.
- Sulfapyridine#1856
- 19077-98-6#6168
- 1028-11-1#8350
- 1915294#12728
- 1260673#12905
- 14733750#35285
- HTS 02696#80443
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 93.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.304
- 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 · 22405388