Molecule card · MolClass #39401
862188
862188: 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
- 862188Mitochondrial Fusion · compound_name
- MolClass ID
- 39401
- InChIKey
- IIHZTGMHLLEDQD-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc2C(Nc1ccccc1S(=O)(=O)C(F)F)OC(=O)c2c3(OC)
- Standard InChI
- InChI=1S/C17H15F2NO6S/c1-24-11-8-7-9-13(14(11)25-2)16(21)26-15(9)20-10-5-3-4-6-12(10)27(22,23)17(18)19/h3-8,15,17,20H,1-2H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1Nc3ccccc3
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.
- 843977#35506
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.771
- 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 · 862188