Structure of molecule 50762

Molecule card · MolClass #50762

17433726

17433726: 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
17433726Mitochondrial Fusion · compound_name
MolClass ID
50762
InChIKey
LUOBQRLHFTYMLA-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)Oc3ccccc3(NC(Nc2cccc(c2Cl)Cl)=S)
Standard InChI
InChI=1S/C19H14Cl2N2OS/c20-14-9-6-11-16(18(14)21)23-19(25)22-15-10-4-5-12-17(15)24-13-7-2-1-3-8-13/h1-12H,(H2,22,23,25)
Stored Murcko scaffold
O(c1ccccc1)c2ccccc2N[CH]Nc3ccccc3

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
2
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
65.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.3 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.982
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 · 17433726