Molecule card · MolClass #42366
858804
858804: 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
- 858804Mitochondrial Fusion · compound_name
- MolClass ID
- 42366
- InChIKey
- CTRMKXKXMPGFIV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(NC(=O)C1CC1)N(CC)C(=S)S2
- Standard InChI
- InChI=1S/C12H16N2O3S2/c1-3-14-9(13-10(15)7-5-6-7)8(19-12(14)18)11(16)17-4-2/h7H,3-6H2,1-2H3,(H,13,15)
- Stored Murcko scaffold
- n1cscc1N[CH]C2CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.181
- 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 · 858804