Molecule card · MolClass #45544
4255953
4255953: 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
- 4255953Mitochondrial Fusion · compound_name
- MolClass ID
- 45544
- InChIKey
- CYHGZIVWKOOGOU-UHFFFAOYSA-N
- Canonical SMILES
- CCc4cc(C(=O)OC)c(N2C(=O)C3C1C=CC(C1)C3(C2(=O)))s4
- Standard InChI
- InChI=1S/C17H17NO4S/c1-3-10-7-11(17(21)22-2)16(23-10)18-14(19)12-8-4-5-9(6-8)13(12)15(18)20/h4-5,7-9,12-13H,3,6H2,1-2H3
- Stored Murcko scaffold
- s1cccc1N2[CH]C3C4C=CC(C4)C3[CH]2
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.
- 22416384#30798
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.092
- 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 · 4255953