Molecule card · MolClass #51814
14727474
14727474: 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
- 14727474Mitochondrial Fusion · compound_name
- MolClass ID
- 51814
- InChIKey
- VSYBOSBINAJABF-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOC(=O)c1ccc(cc1)NC(=O)c2nn(C)cc2Br
- Standard InChI
- InChI=1S/C16H18BrN3O3/c1-3-4-9-23-16(22)11-5-7-12(8-6-11)18-15(21)14-13(17)10-20(2)19-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.525
- 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 · 14727474