Molecule card · MolClass #45231
24800840
24800840: 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
- 24800840Mitochondrial Fusion · compound_name
- MolClass ID
- 45231
- InChIKey
- APRXUFDYZRDPNV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)CN3CCN(Cc2ccc(C)o2)CC3(CCO)
- Standard InChI
- InChI=1S/C20H28N2O3/c1-16-6-7-20(25-16)15-21-9-10-22(18(14-21)8-11-23)13-17-4-3-5-19(12-17)24-2/h3-7,12,18,23H,8-11,13-15H2,1-2H3
- Stored Murcko scaffold
- o1cccc1CN2CCN(Cc3ccccc3)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.
- 24782150#39426
- 24799164#48271
- [O-][N+](=O)c1cc(OC)c(OC)cc1CN1CCN(CC1)Cc1occc1#151189
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.66
- 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 · 24800840