Molecule card · MolClass #37978
22413399
22413399: 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
- 22413399Mitochondrial Fusion · compound_name
- MolClass ID
- 37978
- InChIKey
- QUBGBAMKAQNKIG-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)C12(CCC(C)(C(=O)C1Br)C2(C)(C))
- Standard InChI
- InChI=1S/C13H20BrNO2/c1-5-15-10(17)13-7-6-12(4,11(13,2)3)9(16)8(13)14/h8H,5-7H2,1-4H3,(H,15,17)
- Stored Murcko scaffold
- [CH]1CC2CCC1C2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.7
- 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 · 22413399