Molecule card · MolClass #51496
14740703
14740703: 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
- 14740703Mitochondrial Fusion · compound_name
- MolClass ID
- 51496
- InChIKey
- XQANCKWVNBQZJI-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)c2ncc(c(n2)N3CCOCC3)Br
- Standard InChI
- InChI=1S/C13H19BrN4O/c14-11-10-15-13(18-4-2-1-3-5-18)16-12(11)17-6-8-19-9-7-17/h10H,1-9H2
- Stored Murcko scaffold
- n1ccc(nc1N2CCCCC2)N3CCOCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.105
- 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 · 14740703