Molecule card · MolClass #35739
14746424
14746424: 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
- 14746424Mitochondrial Fusion · compound_name
- MolClass ID
- 35739
- InChIKey
- IGPKJMOXRGXDKB-CPNJWEJPSA-N
- Canonical SMILES
- Cc1ccc(o1)C3=[N+]([O-])C2(CCCCCC2(=NNC(N)=S))N(O)C3(C)(C)
- Standard InChI
- InChI=1S/C17H25N5O3S/c1-11-8-9-12(25-11)14-16(2,3)22(24)17(21(14)23)10-6-4-5-7-13(17)19-20-15(18)26/h8-9,24H,4-7,10H2,1-3H3,(H3,18,20,26)/b19-13+
- Stored Murcko scaffold
- o1cccc1C2=[NH+]C3([CH]CCCCC3)NC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.958
- 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 · 14746424