Molecule card · MolClass #45711
24828611
24828611: 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
- 24828611Mitochondrial Fusion · compound_name
- MolClass ID
- 45711
- InChIKey
- DUVICBGNJCGWDL-LICLKQGHSA-N
- Canonical SMILES
- O=C3NC1(CCCCC1)C(=O)N3(N=Cc2ccccc2Br)
- Standard InChI
- InChI=1S/C15H16BrN3O2/c16-12-7-3-2-6-11(12)10-17-19-13(20)15(18-14(19)21)8-4-1-5-9-15/h2-3,6-7,10H,1,4-5,8-9H2,(H,18,21)/b17-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]NC3([CH]2)CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.951
- 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 · 24828611