Molecule card · MolClass #45833
4257541
4257541: 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
- 4257541Mitochondrial Fusion · compound_name
- MolClass ID
- 45833
- InChIKey
- GXFOZKXZPYHAOL-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)c(cc1(C(C)C))c2cc(C(=O)O)c(C)o2
- Standard InChI
- InChI=1S/C17H20O4/c1-9(2)12-7-13(10(3)6-15(12)20-5)16-8-14(17(18)19)11(4)21-16/h6-9H,1-5H3,(H,18,19)
- Stored Murcko scaffold
- o1cccc1-c2ccccc2
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.
- 3214774#11745
- 3215384#11782
- 1913204#12454
- 1914727#12659
- 1921412#13555
- 1950869#17282
- 1933088#17355
- 17508811#31640
- 22402328#34921
- 24792362#42310
- 14739543#51535
- RJC 00994#59604
- JFD 02882#65729
- 5238286#70516
- SEW 04774#81345
- SP 00110#81361
- COC(=O)C=C1OC(c2ccc(OC)cc2)=CC1=O#150849
- COC(=O)C=C1OC(c2ccc(Cl)cc2)=CC1=O#151834
- Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)C=CN(C)C#151892
- CC(=O)c1oc(cc1)c1ccc(Cl)c(Cl)c1#154432
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.977
- 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 · 4257541