Molecule card · MolClass #48369
860449
860449: 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
- 860449Mitochondrial Fusion · compound_name
- MolClass ID
- 48369
- InChIKey
- OKKNCDJFLIHGGX-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)nc(n1)Oc2ccc(nn2)OCCOc3ccc(C)cc3
- Standard InChI
- InChI=1S/C19H20N4O4/c1-13-4-6-15(7-5-13)25-10-11-26-16-8-9-17(23-22-16)27-19-20-14(2)12-18(21-19)24-3/h4-9,12H,10-11H2,1-3H3
- Stored Murcko scaffold
- n1nc(OCCOc2ccccc2)ccc1Oc3ncccn3
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.
- 24803782#46755
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.349
- 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 · 860449