Molecule card · MolClass #50798
17431991
17431991: 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
- 17431991Mitochondrial Fusion · compound_name
- MolClass ID
- 50798
- InChIKey
- SMSOKPXVDHTHHH-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NC(=O)C(CCc1ccncc1)(Cc2cccc(c2Cl)Cl)C(=O)N4(c3ccc(cc3)Br)
- Standard InChI
- InChI=1S/C24H18BrCl2N3O3/c25-17-4-6-18(7-5-17)30-22(32)24(21(31)29-23(30)33,11-8-15-9-12-28-13-10-15)14-16-2-1-3-19(26)20(16)27/h1-7,9-10,12-13H,8,11,14H2,(H,29,31,33)
- Stored Murcko scaffold
- n1ccc(cc1)CCC2([CH]N[CH]N([CH]2)c3ccccc3)Cc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 547.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.252
- 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 · 17431991