Molecule card · MolClass #46883
4244847
4244847: 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
- 4244847Mitochondrial Fusion · compound_name
- MolClass ID
- 46883
- InChIKey
- FZHJVVMNKDQLDT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)n3nc1CS(=O)Cc1c3(NC(=O)c2cccc(c2)C(F)(F)F)
- Standard InChI
- InChI=1S/C17H18F3N3O2S/c1-16(2,3)23-14(12-8-26(25)9-13(12)22-23)21-15(24)10-5-4-6-11(7-10)17(18,19)20/h4-7H,8-9H2,1-3H3,(H,21,24)
- Stored Murcko scaffold
- n1[nH]c(N[CH]c2ccccc2)c3c1CSC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.323
- 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 · 4244847