Molecule card · MolClass #42671
17413152
17413152: 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
- 17413152Mitochondrial Fusion · compound_name
- MolClass ID
- 42671
- InChIKey
- GCLJAOAVDHMRTG-UHFFFAOYSA-N
- Canonical SMILES
- CCc2ccccc2(NC(=O)C(C)n1nc(c(c1(C))Br)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C15H17BrN4O3/c1-4-11-7-5-6-8-12(11)17-15(21)10(3)19-9(2)13(16)14(18-19)20(22)23/h5-8,10H,4H2,1-3H3,(H,17,21)
- Stored Murcko scaffold
- n1cccn1C[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.757
- 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 · 17413152