Molecule card · MolClass #32037
863920
863920: 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
- 863920Antifungal Pump Inhibitors · compound_name863920Mitochondrial Fusion · compound_name
- MolClass ID
- 32037
- InChIKey
- JKZDTEJQHQLIEB-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(NO)C(C)(C)SC1=S
- Standard InChI
- InChI=1S/C6H12N2OS2/c1-6(2)4(7-9)8(3)5(10)11-6/h4,7,9H,1-3H3
- Stored Murcko scaffold
- [N]1[CH]SCC1
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.
- 857409#52420
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 192.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.573
- 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 · 863920
Mitochondrial Fusion
Dataset #19 · 863920