Molecule card · MolClass #47074
17508388
17508388: 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
- 17508388Mitochondrial Fusion · compound_name
- MolClass ID
- 47074
- InChIKey
- KURSOCQBAGFECW-UHFFFAOYSA-N
- Canonical SMILES
- CCC=2CC(O)(c1ccc(cc1)Br)N(N=2)C(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C19H19BrN2O2/c1-3-17-12-19(24,15-8-10-16(20)11-9-15)22(21-17)18(23)14-6-4-13(2)5-7-14/h4-11,24H,3,12H2,1-2H3
- Stored Murcko scaffold
- N1=CCC(c2ccccc2)N1[CH]c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.82
- 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 · 17508388