Structure of molecule 43454

Molecule card · MolClass #43454

17511244

17511244: 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
17511244Mitochondrial Fusion · compound_name
MolClass ID
43454
InChIKey
GJQORAXZUHUMLO-QGOAFFKASA-N
Canonical SMILES
O=C(O)CCn3cc(C=C2NC(N(c1ccccc1)C2(=O))=S)c(n3)c4ccccc4
Standard InChI
InChI=1S/C22H18N4O3S/c27-19(28)11-12-25-14-16(20(24-25)15-7-3-1-4-8-15)13-18-21(29)26(22(30)23-18)17-9-5-2-6-10-17/h1-10,13-14H,11-12H2,(H,23,30)(H,27,28)/b18-13+
Stored Murcko scaffold
n1[nH]cc(C=C2[CH]N([CH]N2)c3ccccc3)c1-c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
119.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
418.47 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.998
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 · 17511244