Molecule card · MolClass #47659
858975
858975: 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
- 858975Mitochondrial Fusion · compound_name
- MolClass ID
- 47659
- InChIKey
- ITXCAGBYQIGJMI-LVZFUZTISA-N
- Canonical SMILES
- C=CCOC(O)=C2C(C)=NC(=C(C#N)C2(c1cccnc1))SCC(=O)NC(=O)OCC
- Standard InChI
- InChI=1S/C21H22N4O5S/c1-4-9-30-20(27)17-13(3)24-19(31-12-16(26)25-21(28)29-5-2)15(10-22)18(17)14-7-6-8-23-11-14/h4,6-8,11,18,27H,1,5,9,12H2,2-3H3,(H,25,26,28)/b20-17+
- Stored Murcko scaffold
- N=1C=CC([CH]C1)c2cnccc2
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.948
- 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 · 858975