Molecule card · MolClass #44862
17402617
17402617: 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
- 17402617Mitochondrial Fusion · compound_name
- MolClass ID
- 44862
- InChIKey
- VNVDSWBUBPKYNJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C(=O)c2cccn2c4c3ccccc3sc4(C(=O)OC)
- Standard InChI
- InChI=1S/C23H18N2O5S/c1-29-15-11-9-14(10-12-15)24-22(27)20(26)17-7-5-13-25(17)19-16-6-3-4-8-18(16)31-21(19)23(28)30-2/h3-13H,1-2H3,(H,24,27)
- Stored Murcko scaffold
- s1cc(c2ccccc12)-n3cccc3[CH][CH]Nc4ccccc4
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.
- 17402679#30753
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.863
- 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 · 17402617