Molecule card · MolClass #50064
22407773
22407773: 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
- 22407773Mitochondrial Fusion · compound_name
- MolClass ID
- 50064
- InChIKey
- ZUAFFQHNJXBZDL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c2ccccc2(Cc1ccccc1))Nc3ccc(cc3)SC(F)F
- Standard InChI
- InChI=1S/C23H19F2NO3S/c24-23(25)30-19-12-10-18(11-13-19)26-21(27)15-29-22(28)20-9-5-4-8-17(20)14-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27)
- Stored Murcko scaffold
- O([CH]c1ccccc1Cc2ccccc2)C[CH]Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.89
- 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 · 22407773