Structure of molecule 46959

Molecule card · MolClass #46959

24815858

24815858: 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
24815858Mitochondrial Fusion · compound_name
MolClass ID
46959
InChIKey
TXJWWULSRLEBQY-UHFFFAOYSA-N
Canonical SMILES
CCOc2ccc1ccccc1c2C3NC(N(C)C(C)=C3(C(=O)OC))=S
Standard InChI
InChI=1S/C20H22N2O3S/c1-5-25-15-11-10-13-8-6-7-9-14(13)17(15)18-16(19(23)24-4)12(2)22(3)20(26)21-18/h6-11,18H,5H2,1-4H3,(H,21,26)
Stored Murcko scaffold
[N]1C=CC(N[CH]1)c2cccc3ccccc32

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
82.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.441
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 · 24815858