Molecule card · MolClass #47200
17414381
17414381: 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
- 17414381Mitochondrial Fusion · compound_name
- MolClass ID
- 47200
- InChIKey
- PCCFCGUEHHGMPA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(F))c3coc2cc4OC(=O)C=C(C)c4(cc23)
- Standard InChI
- InChI=1S/C19H13FO4/c1-10-5-19(21)24-18-8-17-13(7-12(10)18)14(9-23-17)11-3-4-16(22-2)15(20)6-11/h3-9H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3c(occ3-c4ccccc4)cc12
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.
- 865209#48300
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.143
- 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 · 17414381