Molecule card · MolClass #26311
24821704
24821704: 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
- 24821704Antifungal Pump Inhibitors · compound_name24821704Mitochondrial Fusion · compound_name
- MolClass ID
- 26311
- InChIKey
- XEVSWSCGHWAMHH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(cs1)c2nc(cs2)c3c(C)onc3(C(=O)NN)
- Standard InChI
- InChI=1S/C12H11N5O2S2/c1-5-9(10(17-19-5)11(18)16-13)7-3-21-12(15-7)8-4-20-6(2)14-8/h3-4H,13H2,1-2H3,(H,16,18)
- Stored Murcko scaffold
- n1occ(c1)-c2nc(sc2)-c3ncsc3
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
- 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
- 163.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.387
- 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 · 24821704
Mitochondrial Fusion
Dataset #19 · 24821704