Molecule card · MolClass #25768
22401275
22401275: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22401275Antifungal Pump Inhibitors · compound_name22401275Mitochondrial Fusion · compound_name
- MolClass ID
- 25768
- InChIKey
- XIMHBDOHPATAIR-UHFFFAOYSA-O
- Canonical SMILES
- NC2=[N+]C1CS(=O)(=O)CC1S2
- Standard InChI
- InChI=1S/C5H8N2O2S2/c6-5-7-3-1-11(8,9)2-4(3)10-5/h3-4H,1-2H2,(H2,6,7)/p+1
- Stored Murcko scaffold
- S1C=[NH+]C2CSCC12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 193.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.644
- 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 · 22401275
Mitochondrial Fusion
Dataset #19 · 22401275