Molecule card · MolClass #27932
3711455
3711455: 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
- 3711455Antifungal Pump Inhibitors · compound_name3711455Mitochondrial Fusion · compound_name
- MolClass ID
- 27932
- InChIKey
- DXSLQNFMSYSAAD-UHFFFAOYSA-N
- Canonical SMILES
- CN=C(NC)SCc2nc(O)c1c(ccs1)n2
- Standard InChI
- InChI=1S/C10H12N4OS2/c1-11-10(12-2)17-5-7-13-6-3-4-16-8(6)9(15)14-7/h3-4H,5H2,1-2H3,(H,11,12)(H,13,14,15)
- Stored Murcko scaffold
- n1cnc2ccsc2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.289
- 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 · 3711455
Mitochondrial Fusion
Dataset #19 · 3711455