Molecule card · MolClass #40535
844731
844731: 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
- 844731Mitochondrial Fusion · compound_name
- MolClass ID
- 40535
- InChIKey
- AFRZVJRINSHQDZ-ZROIWOOFSA-N
- Canonical SMILES
- COC(=O)C3=C(N)N4C(=O)C(=Cc1cccnc1)SC4(=C(C(=O)OC)C3(c2cccnc2))
- Standard InChI
- InChI=1S/C22H18N4O5S/c1-30-21(28)16-15(13-6-4-8-25-11-13)17(22(29)31-2)20-26(18(16)23)19(27)14(32-20)9-12-5-3-7-24-10-12/h3-11,15H,23H2,1-2H3/b14-9-
- Stored Murcko scaffold
- n1cccc(c1)C=C2SC3=CC(C=CN3[CH]2)c4cnccc4
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.
- 14726546#41363
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
- 150.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.181
- 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 · 844731