Molecule card · MolClass #25986
22415551
22415551: 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
- 22415551Antifungal Pump Inhibitors · compound_name22415551Mitochondrial Fusion · compound_name
- MolClass ID
- 25986
- InChIKey
- YDOBTXFMQMFKGH-UHFFFAOYSA-O
- Canonical SMILES
- CC1=CS(=O)(=O)CC1SC2=Nc3ccccc3([N+]2)
- Standard InChI
- InChI=1S/C12H12N2O2S2/c1-8-6-18(15,16)7-11(8)17-12-13-9-4-2-3-5-10(9)14-12/h2-6,11H,7H2,1H3,(H,13,14)/p+1
- Stored Murcko scaffold
- N1=C(SC2C=CSC2)[NH2+]c3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.928
- 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 · 22415551
Mitochondrial Fusion
Dataset #19 · 22415551