Structure of molecule 50006

Molecule card · MolClass #50006

22407966

22407966: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
22407966Mitochondrial Fusion · compound_name
MolClass ID
50006
InChIKey
SLYNZJVHBWCBMA-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c2c(csc2(NC(=O)C1CCCO1))c3ccc(C)cc3
Standard InChI
InChI=1S/C19H21NO4S/c1-3-23-19(22)16-14(13-8-6-12(2)7-9-13)11-25-18(16)20-17(21)15-5-4-10-24-15/h6-9,11,15H,3-5,10H2,1-2H3,(H,20,21)
Stored Murcko scaffold
O1CCCC1[CH]Nc2scc(c2)-c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
92.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.441 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.797
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 · 22407966