Molecule card · MolClass #38917
856564
856564: 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
- 856564Mitochondrial Fusion · compound_name
- MolClass ID
- 38917
- InChIKey
- GGIWGCBBDSETJD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OCCN2CN(C)C(=S)SC2
- Standard InChI
- InChI=1S/C13H18N2OS2/c1-11-4-3-5-12(8-11)16-7-6-15-9-14(2)13(17)18-10-15/h3-5,8H,6-7,9-10H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]SCN(C1)CCOc2ccccc2
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.
- 14730729#38333
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
- 73.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.943
- 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 · 856564