Molecule card · MolClass #50838
17432643
17432643: 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
- 17432643Mitochondrial Fusion · compound_name
- MolClass ID
- 50838
- InChIKey
- XXVSDVHJZIFLCW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(=O)c3ccccc3(C(=O)C=2(c1ccc(cc1)OC))
- Standard InChI
- InChI=1S/C20H16O5/c1-3-25-20(23)17-16(12-8-10-13(24-2)11-9-12)18(21)14-6-4-5-7-15(14)19(17)22/h4-11H,3H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc3ccccc3c2
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.
- 1923184#13712
- 17509055#50569
- Oc1c(=O)c2ccccc2c(=O)c1c1ccc(Cl)cc1Cl#152453
- Oc1c(=O)c2ccccc2c(=O)c1c1ccc(Cl)cc1#152513
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.49
- 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 · 17432643