Molecule card · MolClass #50306
17516895
17516895: 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
- 17516895Mitochondrial Fusion · compound_name
- MolClass ID
- 50306
- InChIKey
- MUMLSDFKZUFAHR-ATVHPVEESA-N
- Canonical SMILES
- CN3c1ccccc1C(C)(C)C3(=CC(NC(=O)c2cccc(c2)Br)=S)
- Standard InChI
- InChI=1S/C20H19BrN2OS/c1-20(2)15-9-4-5-10-16(15)23(3)17(20)12-18(25)22-19(24)13-7-6-8-14(21)11-13/h4-12H,1-3H3,(H,22,24,25)/b17-12-
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]C=C2Nc3ccccc3C2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.269
- 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 · 17516895