Molecule card · MolClass #50564
17509143
17509143: 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
- 17509143Mitochondrial Fusion · compound_name
- MolClass ID
- 50564
- InChIKey
- CFIXWUXHXMWTLE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(NC(NC(=O)c1ccccc1)=S)c3ccccc3(CC2(C)(CC))
- Standard InChI
- InChI=1S/C24H26N2O3S/c1-4-24(3)15-17-13-9-10-14-18(17)20(19(24)22(28)29-5-2)25-23(30)26-21(27)16-11-7-6-8-12-16/h6-14H,4-5,15H2,1-3H3,(H2,25,26,27,30)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]NC2=CCCc3ccccc23
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.
- 17409270#51109
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.383
- 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 · 17509143