Molecule card · MolClass #42735
4240939
4240939: 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
- 4240939Mitochondrial Fusion · compound_name
- MolClass ID
- 42735
- InChIKey
- IPQOMOGAHHLPGC-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N3CCSC3(=NC2(NS(=O)(=O)c1ccccc1)C(F)(F)F)
- Standard InChI
- InChI=1S/C12H10F3N3O3S2/c13-12(14,15)11(9(19)18-6-7-22-10(18)16-11)17-23(20,21)8-4-2-1-3-5-8/h1-5,17H,6-7H2
- Stored Murcko scaffold
- N1=C2SCCN2[CH]C1NSc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.241
- 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 · 4240939