Molecule card · MolClass #46400
3711316
3711316: 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
- 3711316Mitochondrial Fusion · compound_name
- MolClass ID
- 46400
- InChIKey
- IILFMWQTZZFXTM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C2CCCN2(C(=O)c1cccs1)
- Standard InChI
- InChI=1S/C10H11NO3S/c12-9(8-4-2-6-15-8)11-5-1-3-7(11)10(13)14/h2,4,6-7H,1,3,5H2,(H,13,14)
- Stored Murcko scaffold
- s1cccc1[CH]N2CCCC2
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.
- 4255944#27248
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.622
- 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 · 3711316