Molecule card · MolClass #25697
843063
843063: 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
- 843063Antifungal Pump Inhibitors · compound_name843063Mitochondrial Fusion · compound_name
- MolClass ID
- 25697
- InChIKey
- YMNAXAQNCGERND-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)([N+]([O-])=CC(c1cccs1)=[N+]2([O-]))
- Standard InChI
- InChI=1S/C9H10N2O2S/c1-9(2)10(12)6-7(11(9)13)8-4-3-5-14-8/h3-6H,1-2H3
- Stored Murcko scaffold
- s1cccc1C=2C=[NH+]C[NH+]2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.003
- 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 · 843063
Mitochondrial Fusion
Dataset #19 · 843063