Molecule card · MolClass #50693
17504547
17504547: 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
- 17504547Mitochondrial Fusion · compound_name
- MolClass ID
- 50693
- InChIKey
- RRKFOAKYUYBVIU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cnc(nc3(NNc1cc(C)nc(n1)c2ccccc2))n4nc(C)cc4(C)
- Standard InChI
- InChI=1S/C23H24N8O2/c1-5-33-22(32)18-13-24-23(31-16(4)11-15(3)30-31)27-21(18)29-28-19-12-14(2)25-20(26-19)17-9-7-6-8-10-17/h6-13H,5H2,1-4H3,(H,24,27,29)(H,25,26,28)
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)NNc3nc(ncc3)-n4nccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.004
- 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 · 17504547