Molecule card · MolClass #46755
24803782
24803782: 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
- 24803782Mitochondrial Fusion · compound_name
- MolClass ID
- 46755
- InChIKey
- LIKBPXJZEVOIRJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)nc(n1)Oc2ccc(nn2)OCCOc3ccccc3
- Standard InChI
- InChI=1S/C18H18N4O4/c1-13-12-17(23-2)20-18(19-13)26-16-9-8-15(21-22-16)25-11-10-24-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
- 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.
- 860449#48369
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
- 354.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.912
- 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 · 24803782