Molecule card · MolClass #45222
22413743
22413743: 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
- 22413743Mitochondrial Fusion · compound_name
- MolClass ID
- 45222
- InChIKey
- YSYHKQXCPQMELB-LFIBNONCSA-N
- Canonical SMILES
- COC(O)=C3C(C)=NC1=C(C(=O)N(C)C(=O)N1(C))C3(c2ccncc2)
- Standard InChI
- InChI=1S/C17H18N4O4/c1-9-11(16(23)25-4)12(10-5-7-18-8-6-10)13-14(19-9)20(2)17(24)21(3)15(13)22/h5-8,12,23H,1-4H3/b16-11+
- Stored Murcko scaffold
- n1ccc(cc1)C2[CH]C=Nc3ncncc32
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.181
- 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 · 22413743