Molecule card · MolClass #43068
4245588
4245588: 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
- 4245588Mitochondrial Fusion · compound_name
- MolClass ID
- 43068
- InChIKey
- QFDNUFFOHGSKGW-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)NC(c1ccc(O)cc1)C(C(=O)c2cccs2)C3(O)C(F)(F)F
- Standard InChI
- InChI=1S/C17H15F3N2O4S/c1-22-15(25)21-13(9-4-6-10(23)7-5-9)12(16(22,26)17(18,19)20)14(24)11-3-2-8-27-11/h2-8,12-13,23,26H,1H3,(H,21,25)
- Stored Murcko scaffold
- [N]1[CH]NC(c2ccccc2)C([CH]c3sccc3)C1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.882
- 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 · 4245588