Molecule card · MolClass #42074
14726803
14726803: 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
- 14726803Mitochondrial Fusion · compound_name
- MolClass ID
- 42074
- InChIKey
- ZRUAKNXGWBDFFI-UHFFFAOYSA-N
- Canonical SMILES
- CCn2nnc(NC(=O)c1cccnc1Cl)n2
- Standard InChI
- InChI=1S/C9H9ClN6O/c1-2-16-14-9(13-15-16)12-8(17)6-4-3-5-11-7(6)10/h3-5H,2H2,1H3,(H,12,14,17)
- Stored Murcko scaffold
- n1nc(n[nH]1)N[CH]c2cnccc2
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.
- 14726979#30732
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.661 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.35
- 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 · 14726803