Molecule card · MolClass #42944
14730092
14730092: 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
- 14730092Mitochondrial Fusion · compound_name
- MolClass ID
- 42944
- InChIKey
- GAZDBNPBLLHBAX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)CC=3OC(CO)=CC(=O)C=3(O)
- Standard InChI
- InChI=1S/C18H22N2O5/c1-24-14-4-2-13(3-5-14)20-8-6-19(7-9-20)11-17-18(23)16(22)10-15(12-21)25-17/h2-5,10,21,23H,6-9,11-12H2,1H3
- Stored Murcko scaffold
- O1C=C[CH]C=C1CN2CCN(c3ccccc3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.477
- 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 · 14730092