Molecule card · MolClass #42856
24813634
24813634: 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
- 24813634Mitochondrial Fusion · compound_name
- MolClass ID
- 42856
- InChIKey
- ZAWZKFMRAHSXMT-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c1cccnc1C(Nc2ccc(F)c(c2)Cl)N4(Cc3cccs3)
- Standard InChI
- InChI=1S/C18H13ClFN3OS/c19-14-9-11(5-6-15(14)20)22-17-16-13(4-1-7-21-16)18(24)23(17)10-12-3-2-8-25-12/h1-9,17,22H,10H2
- Stored Murcko scaffold
- n1cccc2[CH]N(Cc3sccc3)C(Nc4ccccc4)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.347
- 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 · 24813634