Molecule card · MolClass #45064
17415608
17415608: 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
- 17415608Mitochondrial Fusion · compound_name
- MolClass ID
- 45064
- InChIKey
- BHVVAZOKOPLDSH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)nc1CC(C)(C)CC(=O)c1c3(c2ccc(cc2)OC)
- Standard InChI
- InChI=1S/C22H25NO4/c1-6-27-21(25)18-13(2)23-16-11-22(3,4)12-17(24)20(16)19(18)14-7-9-15(26-5)10-8-14/h7-10H,6,11-12H2,1-5H3
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3[CH]CCCc13
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.
- 26662833#32902
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
- 65.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.413
- 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 · 17415608