Molecule card · MolClass #52431
856372
856372: 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
- 856372Mitochondrial Fusion · compound_name
- MolClass ID
- 52431
- InChIKey
- IJQDYIQGYMYBID-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(c(O)cc1(O))C(=O)Cc2ccc(F)cc2
- Standard InChI
- InChI=1S/C17H17FO3/c1-2-3-12-9-14(17(21)10-15(12)19)16(20)8-11-4-6-13(18)7-5-11/h4-7,9-10,19,21H,2-3,8H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Cc2ccccc2
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.
- ANGOLENSIN (R)#2171
- ONONETIN#2182
- 574-06-1#4784
- 119-53-9#6753
- HMDB04629#24148
- 17388603#51277
- 845300#52512
- COc1ccc(CC(=O)c2ccc(O)cc2O)cc1OC#152793
- Oc1ccc(c(O)c1)C(=O)Cc1cccc(Cl)c1#152798
- Cc1c(O)ccc(C(=O)Cc2ccccc2)c1O#152801
- CCc1cc(c(O)cc1O)C(=O)Cc1ccc(F)cc1#152802
- Oc1ccc(c(O)c1)C(=O)Cc1ccc(F)cc1#152811
- CCc1cc(c(O)cc1O)C(=O)Cc1ccccc1#152835
- Oc1ccc(C(=O)Cc2ccccc2)c(O)c1O#152847
- Cc1c(O)ccc(c1O)C(=O)Cc1ccc(F)cc1#152867
- Cc1ccccc1CC(=O)c1ccc(O)cc1O#152869
- Oc1ccc(c(O)c1)C(=O)Cc1ccc(Br)cc1#152871
- COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC#152879
- CCOc1ccc(CC(=O)c2ccc(O)cc2O)cc1#152892
- Oc1ccc(c(O)c1)C(=O)Cc1ccccc1F#152896
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.465
- 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 · 856372