Structure of molecule 43362

Molecule card · MolClass #43362

7966477

7966477: 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
7966477Mitochondrial Fusion · compound_name
MolClass ID
43362
InChIKey
JQENRLABAMLBTE-DARPEHSRSA-N
Canonical SMILES
COc1cc2CCN3C(CCC(C#N)=C3(c2(cc1(OC))))=NS(=O)(=O)c4ccccc4
Standard InChI
InChI=1S/C22H21N3O4S/c1-28-19-12-15-10-11-25-21(24-30(26,27)17-6-4-3-5-7-17)9-8-16(14-23)22(25)18(15)13-20(19)29-2/h3-7,12-13H,8-11H2,1-2H3/b24-21+
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
423.487 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.001
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 · 7966477