Molecule card · MolClass #46344
14741144
14741144: 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
- 14741144Mitochondrial Fusion · compound_name
- MolClass ID
- 46344
- InChIKey
- OUTQVWPKCYYSKO-RPPGKUMJSA-N
- Canonical SMILES
- COc5ccc(C=Nn1cnc2c3cc(ccc3(nc2(c1(O))))Br)cc5(CN4CCOCC4)
- Standard InChI
- InChI=1S/C23H22BrN5O3/c1-31-20-5-2-15(10-16(20)13-28-6-8-32-9-7-28)12-26-29-14-25-21-18-11-17(24)3-4-19(18)27-22(21)23(29)30/h2-5,10-12,14,30H,6-9,13H2,1H3/b26-12+
- Stored Murcko scaffold
- n1cn(N=Cc2cccc(c2)CN3CCOCC3)cc-4nc5ccccc5c14
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 496.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.947
- 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 · 14741144