Molecule card · MolClass #51649
14734404
14734404: 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
- 14734404Mitochondrial Fusion · compound_name
- MolClass ID
- 51649
- InChIKey
- ZJEKRYKLKKOHBG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c4c1cc(OC)c(cc1n(C)c4(CN2CCN(CC2)Cc3ccccc3))Br
- Standard InChI
- InChI=1S/C25H30BrN3O3/c1-4-32-25(30)24-19-14-23(31-3)20(26)15-21(19)27(2)22(24)17-29-12-10-28(11-13-29)16-18-8-6-5-7-9-18/h5-9,14-15H,4,10-13,16-17H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCN(Cc3cc4ccccc4[nH]3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.583
- 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 · 14734404