Molecule card · MolClass #44349
856758
856758: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 856758Mitochondrial Fusion · compound_name
- MolClass ID
- 44349
- InChIKey
- KHBARPADEJDEFK-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C)(C)NC(=S)S1
- Standard InChI
- InChI=1S/C7H13NS2/c1-5-4-7(2,3)8-6(9)10-5/h5H,4H2,1-3H3,(H,8,9)
- Stored Murcko scaffold
- S1[CH]NCCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 175.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.996
- 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.
Mitochondrial Fusion
Dataset #19 · 856758