Molecule card · MolClass #30939
852004
852004: 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
- 852004Antifungal Pump Inhibitors · compound_name852004Mitochondrial Fusion · compound_name
- MolClass ID
- 30939
- InChIKey
- XDXIDHANDJYSQA-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)n2cnc1ccccc12
- Standard InChI
- InChI=1S/C9H11N3O2S/c1-11(2)15(13,14)12-7-10-8-5-3-4-6-9(8)12/h3-7H,1-2H3
- Stored Murcko scaffold
- n1c[nH]c2ccccc12
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.
- LOPAC 00865#385
- Albendazole#1625
- Methiazole#1933
- Parbendazole#2005
- 24370-25-0#2428
- 1805-02-3#3249
- 51276-85-8#3522
- 51-17-2#3876
- 90223-04-4#3920
- 5418-93-9#4050
- 1516-74-1#4274
- 6232-91-3#4924
- 63655-40-3#5182
- 583-39-1#5512
- 103748-25-0#5549
- 1516-73-0#5573
- 141691-41-0#5594
- 6285-68-3#5669
- 2818-69-1#5758
- 39860-12-3#6036
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.782
- 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 · 852004
Mitochondrial Fusion
Dataset #19 · 852004