Molecule card · MolClass #41669
24780302
24780302: 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
- 24780302Mitochondrial Fusion · compound_name
- MolClass ID
- 41669
- InChIKey
- GYKCUBAIXHINER-UHFFFAOYSA-N
- Canonical SMILES
- OCCC2CN(CCN2(Cc1ccccc1))Cc3cccc4OCOc34
- Standard InChI
- InChI=1S/C21H26N2O3/c24-12-9-19-15-22(10-11-23(19)13-17-5-2-1-3-6-17)14-18-7-4-8-20-21(18)26-16-25-20/h1-8,19,24H,9-16H2
- Stored Murcko scaffold
- O1c2cccc(c2OC1)CN3CCN(Cc4ccccc4)CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.301
- 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 · 24780302