Molecule card · MolClass #38731
17507527
17507527: 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
- 17507527Mitochondrial Fusion · compound_name
- MolClass ID
- 38731
- InChIKey
- ROEZPYLDSODIHV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=4C(=O)C(=O)N2C=4(c3ccc1ccccc1c3(CC2(C)(C)))
- Standard InChI
- InChI=1S/C21H19NO4/c1-4-26-20(25)16-17-14-10-9-12-7-5-6-8-13(12)15(14)11-21(2,3)22(17)19(24)18(16)23/h5-10H,4,11H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3-c4cccn4CCc23
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.
- 1981151#17944
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.59
- 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 · 17507527