Molecule card · MolClass #43630
4242085
4242085: 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
- 4242085Mitochondrial Fusion · compound_name
- MolClass ID
- 43630
- InChIKey
- LQGWTXYLXZGJOY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C=Nc2c(nnn2(Cc1ccc(cc1)Cl))C3(=O))NCc4ccco4
- Standard InChI
- InChI=1S/C18H15ClN6O3/c19-13-5-3-12(4-6-13)9-25-17-16(22-23-25)18(27)24(11-21-17)10-15(26)20-8-14-2-1-7-28-14/h1-7,11H,8-10H2,(H,20,26)
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)C[CH]NCc3occc3)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.
- 4251190#43574
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.804 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.215
- 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 · 4242085