Molecule card · MolClass #42139
22410248
22410248: 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
- 22410248Mitochondrial Fusion · compound_name
- MolClass ID
- 42139
- InChIKey
- HZPLMBGELTZYDE-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(COC(=O)c1ccc(c(c1)S(=O)(=O)NCc2ccccc2)Cl)N=C4C=CC(=CN34)Br
- Standard InChI
- InChI=1S/C23H17BrClN3O5S/c24-17-7-9-21-27-18(11-22(29)28(21)13-17)14-33-23(30)16-6-8-19(25)20(10-16)34(31,32)26-12-15-4-2-1-3-5-15/h1-11,13,26H,12,14H2
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CO[CH]c3cccc(SNCc4ccccc4)c3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 562.822 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.489
- 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 · 22410248