Molecule card · MolClass #36831
865740
865740: 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
- 865740Mitochondrial Fusion · compound_name
- MolClass ID
- 36831
- InChIKey
- ADUSYBWMVRDSDE-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN=C1N(C(CS1)CS(=O)(=O)c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C13H13N3O3S2/c1-9-12(17)16-10(7-20-13(16)15-14-9)8-21(18,19)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
- Stored Murcko scaffold
- N=1N=C2SCC(N2[CH]C1)CSc3ccccc3
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.
- 865101#27765
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.222
- 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 · 865740