Structure of molecule 39840

Molecule card · MolClass #39840

24783945

24783945: 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
24783945Mitochondrial Fusion · compound_name
MolClass ID
39840
InChIKey
UVKLOUUGQZMCAC-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)Cc4nnc(CCC(=O)N3CCCCC3(c2nccs2))o4
Standard InChI
InChI=1S/C22H26N4O4S/c1-28-16-6-7-18(29-2)15(13-16)14-20-25-24-19(30-20)8-9-21(27)26-11-4-3-5-17(26)22-23-10-12-31-22/h6-7,10,12-13,17H,3-5,8-9,11,14H2,1-2H3
Stored Murcko scaffold
n1nc(oc1Cc2ccccc2)CC[CH]N3CCCCC3c4nccs4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
118.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
442.533 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.954
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 · 24783945