Molecule card · MolClass #51185
17403070
17403070: 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
- 17403070Mitochondrial Fusion · compound_name
- MolClass ID
- 51185
- InChIKey
- IKLYFNRAFUCZMD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Oc1cc(c(cc1Cl)Cl)n2nc(nc2(C))C(=O)Nc3cccc(c3(C))Cl
- Standard InChI
- InChI=1S/C20H19Cl3N4O2/c1-10(2)29-18-9-17(14(22)8-15(18)23)27-12(4)24-19(26-27)20(28)25-16-7-5-6-13(21)11(16)3/h5-10H,1-4H3,(H,25,28)
- Stored Murcko scaffold
- n1cn(nc1[CH]Nc2ccccc2)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.75 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.727
- 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 · 17403070