Molecule card · MolClass #39267
843732
843732: 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
- 843732Mitochondrial Fusion · compound_name
- MolClass ID
- 39267
- InChIKey
- SMLKJICDHLUSRA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(c1cccnc1)C(C(=O)c2cccs2)C(O)(N3)C(F)(F)F
- Standard InChI
- InChI=1S/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)9-4-2-6-25-9)11(20-13(23)21-14)8-3-1-5-19-7-8/h1-7,10-11,24H,(H2,20,21,23)
- Stored Murcko scaffold
- n1cccc(c1)C2N[CH]NCC2[CH]c3sccc3
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
- 119.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.336 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 · 843732