Molecule card · MolClass #40288
863674
863674: 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
- 863674Mitochondrial Fusion · compound_name
- MolClass ID
- 40288
- InChIKey
- KKGDLRLPGOIXOH-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(nc(n1)NC3OC(=O)c2ccccc23)OC
- Standard InChI
- InChI=1S/C14H13N3O4/c1-19-10-7-11(20-2)16-14(15-10)17-12-8-5-3-4-6-9(8)13(18)21-12/h3-7,12H,1-2H3,(H,15,16,17)
- Stored Murcko scaffold
- n1cccnc1NC2O[CH]c3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.065
- 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 · 863674