Molecule card · MolClass #39721
14723900
14723900: 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
- 14723900Mitochondrial Fusion · compound_name
- MolClass ID
- 39721
- InChIKey
- BEGVJTKTZZFZEU-UHFFFAOYSA-N
- Canonical SMILES
- Cn3ncc(C#N)c3(NC(=O)C1CC(=NO1)c2ccc(c(c2)Cl)Cl)
- Standard InChI
- InChI=1S/C15H11Cl2N5O2/c1-22-14(9(6-18)7-19-22)20-15(23)13-5-12(21-24-13)8-2-3-10(16)11(17)4-8/h2-4,7,13H,5H2,1H3,(H,20,23)
- Stored Murcko scaffold
- N=1OC([CH]Nc2ccn[nH]2)CC1c3ccccc3
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
- 4
- 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
- 92.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.15
- 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 · 14723900