Molecule card · MolClass #52381
859773
859773: 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
- 859773Mitochondrial Fusion · compound_name
- MolClass ID
- 52381
- InChIKey
- CIYAUWZIWKJLKL-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)OCCN2CCN(CC2)c5ncnc4c5(cnn4(c3ccccc3))
- Standard InChI
- InChI=1S/C24H26N6O2/c1-31-20-8-5-9-21(16-20)32-15-14-28-10-12-29(13-11-28)23-22-17-27-30(24(22)26-18-25-23)19-6-3-2-4-7-19/h2-9,16-18H,10-15H2,1H3
- Stored Murcko scaffold
- n1cnc(c2cnn(-c3ccccc3)c12)N4CCN(CCOc5ccccc5)CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.296
- 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 · 859773