Structure of molecule 41218

Molecule card · MolClass #41218

14734741

14734741: 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
14734741Mitochondrial Fusion · compound_name
MolClass ID
41218
InChIKey
IDCHNWYLAKJAAZ-NJNXFGOHSA-N
Canonical SMILES
COc1cc2CCN3C(CCC(C#N)=C3(c2(cc1(OC))))=NS(=O)(=O)c4cccc(c4)Cl
Standard InChI
InChI=1S/C22H20ClN3O4S/c1-29-19-10-14-8-9-26-21(25-31(27,28)17-5-3-4-16(23)11-17)7-6-15(13-24)22(26)18(14)12-20(19)30-2/h3-5,10-12H,6-9H2,1-2H3/b25-21+
Stored Murcko scaffold
N(Sc1ccccc1)=C2N3C(=CCC2)c4ccccc4CC3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
100.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
457.932 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.623
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14734741