Molecule card · MolClass #42772
865806
865806: 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
- 865806Mitochondrial Fusion · compound_name
- MolClass ID
- 42772
- InChIKey
- KWFGZIMDKSJGSM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc1cc(O)c3c(n1)nn(c2ccccc2)c3(O)
- Standard InChI
- InChI=1S/C16H15N3O4/c1-2-23-13(21)9-10-8-12(20)14-15(17-10)18-19(16(14)22)11-6-4-3-5-7-11/h3-8,20,22H,2,9H2,1H3
- Stored Murcko scaffold
- n1cccc2cn(nc12)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.608
- 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 · 865806