Molecule card · MolClass #40432
4249724
4249724: 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
- 4249724Mitochondrial Fusion · compound_name
- MolClass ID
- 40432
- InChIKey
- WDCFPACKWAIZQU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN3C=Nc2c(nnn2(Cc1ccc(cc1)Cl))C3(=O)
- Standard InChI
- InChI=1S/C14H12ClN5O3/c1-23-11(21)7-19-8-16-13-12(14(19)22)17-18-20(13)6-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3
- Stored Murcko scaffold
- n1nn(c2ncncc12)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.73 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.339
- 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 · 4249724