Molecule card · MolClass #49043
24828165
24828165: 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
- 24828165Mitochondrial Fusion · compound_name
- MolClass ID
- 49043
- InChIKey
- DCJHNCHHNUNCPX-XNTDXEJSSA-N
- Canonical SMILES
- CC(=NNC(NC1CCCCC1)=S)c2cccs2
- Standard InChI
- InChI=1S/C13H19N3S2/c1-10(12-8-5-9-18-12)15-16-13(17)14-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7H2,1H3,(H2,14,16,17)/b15-10+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]NC2CCCCC2
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.
- 24830063#49012
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.869
- 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 · 24828165