Molecule card · MolClass #50851
17415746
17415746: 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
- 17415746Mitochondrial Fusion · compound_name
- MolClass ID
- 50851
- InChIKey
- RNJCYYCHKKMZQP-SWGQDTFXSA-N
- Canonical SMILES
- COc3ccc(C=CC(=O)c1ccc(O)cc1)cc3(COc2ccc(F)cc2)
- Standard InChI
- InChI=1S/C23H19FO4/c1-27-23-13-3-16(2-12-22(26)17-4-8-20(25)9-5-17)14-18(23)15-28-21-10-6-19(24)7-11-21/h2-14,25H,15H2,1H3/b12-2+
- Stored Murcko scaffold
- O(c1ccccc1)Cc2cccc(C=C[CH]c3ccccc3)c2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.143
- 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 · 17415746