Molecule card · MolClass #45962
17408893
17408893: 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
- 17408893Mitochondrial Fusion · compound_name
- MolClass ID
- 45962
- InChIKey
- IWVHKAWULZFAOL-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2nnnc2(NC(=O)c1ccc(C)cc1Cl)
- Standard InChI
- InChI=1S/C12H14ClN5O/c1-3-6-18-12(15-16-17-18)14-11(19)9-5-4-8(2)7-10(9)13/h4-5,7H,3,6H2,1-2H3,(H,14,15,17,19)
- Stored Murcko scaffold
- n1n[nH]c(n1)N[CH]c2ccccc2
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.
- 17513233#45902
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.726 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.513
- 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 · 17408893