Molecule card · MolClass #31438
856607
856607: 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
- 856607Antifungal Pump Inhibitors · compound_name856607Mitochondrial Fusion · compound_name
- MolClass ID
- 31438
- InChIKey
- RMOHATNNBAPWPF-UHFFFAOYSA-N
- Canonical SMILES
- CNS(=NS(=O)(=O)c1ccccc1)c2ccc(C)cc2
- Standard InChI
- InChI=1S/C14H16N2O2S2/c1-12-8-10-13(11-9-12)19(15-2)16-20(17,18)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,15,16)
- Stored Murcko scaffold
- N(Sc1ccccc1)=[S]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.289
- 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 · 856607
Mitochondrial Fusion
Dataset #19 · 856607