Molecule card · MolClass #35490
856726
856726: 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
- 856726Antifungal Pump Inhibitors · compound_name856726Mitochondrial Fusion · compound_name
- MolClass ID
- 35490
- InChIKey
- RUQGCDMXFBOTMW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2no[n+]([O-])c2(C(=O)c1cccs1))c3cccs3
- Standard InChI
- InChI=1S/C12H6N2O4S2/c15-11(7-3-1-5-19-7)9-10(14(17)18-13-9)12(16)8-4-2-6-20-8/h1-6H
- Stored Murcko scaffold
- n1o[nH+]c([CH]c2sccc2)c1[CH]c3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.603
- 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 · 856726
Mitochondrial Fusion
Dataset #19 · 856726