Molecule card · MolClass #47664
3717166
3717166: 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
- 3717166Mitochondrial Fusion · compound_name
- MolClass ID
- 47664
- InChIKey
- RQQOEPAOSRHWIQ-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C(=O)Nc1ccccc1N4(C(=O)COC(=O)CN3C=Nc2ccccc2C3(=O)))
- Standard InChI
- InChI=1S/C22H20N4O5/c1-22(2)21(30)24-16-9-5-6-10-17(16)26(22)18(27)12-31-19(28)11-25-13-23-15-8-4-3-7-14(15)20(25)29/h3-10,13H,11-12H2,1-2H3,(H,24,30)
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)C[CH]OC[CH]N3c4ccccc4N[CH]C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.774
- 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 · 3717166