Molecule card · MolClass #44827
24825179
24825179: 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
- 24825179Mitochondrial Fusion · compound_name
- MolClass ID
- 44827
- InChIKey
- DMZKYLGHALYKIJ-UHFFFAOYSA-N
- Canonical SMILES
- CSCCC4NC(=O)N(CC(=O)N2N=C(CC2(c1ccco1))c3ccc(cc3)Cl)C4(=O)
- Standard InChI
- InChI=1S/C21H21ClN4O4S/c1-31-10-8-15-20(28)25(21(29)23-15)12-19(27)26-17(18-3-2-9-30-18)11-16(24-26)13-4-6-14(22)7-5-13/h2-7,9,15,17H,8,10-12H2,1H3,(H,23,29)
- Stored Murcko scaffold
- N1=C(c2ccccc2)CC(c3occc3)N1[CH]CN4[CH]NC[CH]4
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
- 7
- 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
- 120.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.936 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.316
- 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 · 24825179