Molecule card · MolClass #41152
22405896
22405896: 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
- 22405896Mitochondrial Fusion · compound_name
- MolClass ID
- 41152
- InChIKey
- ZBQYBEFDFKGJJV-VCHYOVAHSA-N
- Canonical SMILES
- Cc2ccc(N=CC=C1OC(C)(C)C(C)(C)O1)c(C)c2
- Standard InChI
- InChI=1S/C17H23NO2/c1-12-7-8-14(13(2)11-12)18-10-9-15-19-16(3,4)17(5,6)20-15/h7-11H,1-6H3/b18-10+
- Stored Murcko scaffold
- N(=CC=C1OCCO1)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 30.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.549
- 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 · 22405896