Molecule card · MolClass #40771
4244130
4244130: 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
- 4244130Mitochondrial Fusion · compound_name
- MolClass ID
- 40771
- InChIKey
- BYYSUBAPDGRCKB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)O)SC1=C(SC(C)C(=O)O)SC(=S)S1
- Standard InChI
- InChI=1S/C9H10O4S5/c1-3(5(10)11)15-7-8(18-9(14)17-7)16-4(2)6(12)13/h3-4H,1-2H3,(H,10,11)(H,12,13)
- Stored Murcko scaffold
- S1[CH]SC=C1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 207.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.898
- 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 · 4244130