Molecule card · MolClass #36025
14743079
14743079: 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
- 14743079Mitochondrial Fusion · compound_name
- MolClass ID
- 36025
- InChIKey
- PPTRFFFOCKTEGG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCn1cc[n+](c1)c3nc4ccccc4(nc3([N-]S(=O)(=O)c2ccc(C)cc2))
- Standard InChI
- InChI=1S/C23H25N5O2S/c1-17(2)12-13-27-14-15-28(16-27)23-22(24-20-6-4-5-7-21(20)25-23)26-31(29,30)19-10-8-18(3)9-11-19/h4-11,14-17H,12-13H2,1-3H3
- Stored Murcko scaffold
- n1c([N-]Sc2ccccc2)c(nc3ccccc13)-[n+]4cc[nH]c4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.544 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.174
- 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 · 14743079