Molecule card · MolClass #51039
17412449
17412449: 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
- 17412449Mitochondrial Fusion · compound_name
- MolClass ID
- 51039
- InChIKey
- CNLDMALHCJNTIR-CAOOACKPSA-N
- Canonical SMILES
- Cn3cccc3(C=Nn1c(nnc1S)c2ccc(cc2Cl)Cl)
- Standard InChI
- InChI=1S/C14H11Cl2N5S/c1-20-6-2-3-10(20)8-17-21-13(18-19-14(21)22)11-5-4-9(15)7-12(11)16/h2-8H,1H3,(H,19,22)/b17-8+
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(N=Cc3ccc[nH]3)c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.676
- 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 · 17412449