Molecule card · MolClass #50174
22403682
22403682: 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
- 22403682Mitochondrial Fusion · compound_name
- MolClass ID
- 50174
- InChIKey
- FPDMXLIDOJCXGJ-PXLXIMEGSA-N
- Canonical SMILES
- CC(=NNC(NCc1ccccc1)=S)c2ccc(cc2)C(C)(C)C
- Standard InChI
- InChI=1S/C20H25N3S/c1-15(17-10-12-18(13-11-17)20(2,3)4)22-23-19(24)21-14-16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H2,21,23,24)/b22-15+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]NCc2ccccc2
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.
- 24837589#49028
- 24836824#49332
- 24827732#49350
- 17403588#51190
- RDR 00802#60515
- RDR 00803#80580
- CC(NC(=S)NN=Cc1ccccc1O)c1ccccc1#150840
- CC(NC(=S)NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1#151821
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.506
- 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 · 22403682