Molecule card · MolClass #47254
4255539
4255539: 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
- 4255539Mitochondrial Fusion · compound_name
- MolClass ID
- 47254
- InChIKey
- SPHWHUUORWKFGS-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c1ccccc1C(O)(Cc2ccccc2)N4(C3CCCCC3)
- Standard InChI
- InChI=1S/C21H23NO2/c23-20-18-13-7-8-14-19(18)21(24,15-16-9-3-1-4-10-16)22(20)17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,24H,2,5-6,11-12,15H2
- Stored Murcko scaffold
- c1ccc(cc1)CC2c3ccccc3[CH]N2C4CCCCC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.171
- 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 · 4255539