Molecule card · MolClass #45947
24814682
24814682: 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
- 24814682Mitochondrial Fusion · compound_name
- MolClass ID
- 45947
- InChIKey
- GCPRUEPCLFXJOD-NSIKDUERSA-N
- Canonical SMILES
- COc2ccccc2(C=NNc1cnnc(O)c1Cl)
- Standard InChI
- InChI=1S/C12H11ClN4O2/c1-19-10-5-3-2-4-8(10)6-14-16-9-7-15-17-12(18)11(9)13/h2-7H,1H3,(H2,16,17,18)/b14-6-
- Stored Murcko scaffold
- n1ncc(cc1)NN=Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.695 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.118
- 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 · 24814682