Molecule card · MolClass #46596
22409049
22409049: 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
- 22409049Mitochondrial Fusion · compound_name
- MolClass ID
- 46596
- InChIKey
- PLDAYNFWZVTSDN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(OC(=O)c2c(C)nn(Cc1ccccc1Cl)c2Cl)C(=O)NC(N)=O
- Standard InChI
- InChI=1S/C18H20Cl2N4O4/c1-9(2)14(16(25)22-18(21)27)28-17(26)13-10(3)23-24(15(13)20)8-11-6-4-5-7-12(11)19/h4-7,9,14H,8H2,1-3H3,(H3,21,22,25,27)
- Stored Murcko scaffold
- n1cccn1Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.521
- 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 · 22409049