Molecule card · MolClass #36159
17512094
17512094: 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
- 17512094Mitochondrial Fusion · compound_name
- MolClass ID
- 36159
- InChIKey
- LFIDGHPVULHBNN-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc2c(C#N)c(nc(c2(C1))Cl)Cl
- Standard InChI
- InChI=1S/C10H9Cl2N3/c1-15-3-2-6-7(4-13)9(11)14-10(12)8(6)5-15/h2-3,5H2,1H3
- Stored Murcko scaffold
- n1ccc2c(c1)CNCC2
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.
- 14729605#26950
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.105 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.512
- 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 · 17512094