Structure of molecule 37028

Molecule card · MolClass #37028

22404782

22404782: 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
22404782Mitochondrial Fusion · compound_name
MolClass ID
37028
InChIKey
OUPWHUGJYLSWHE-JTQLQIEISA-N
Canonical SMILES
CC(NS(=O)(=O)c1ccc(c(c1)Cl)Cl)C(=O)OCC2=CC(=O)N3C=C(C=CC3(=N2))Br
Standard InChI
InChI=1S/C18H14BrCl2N3O5S/c1-10(23-30(27,28)13-3-4-14(20)15(21)7-13)18(26)29-9-12-6-17(25)24-8-11(19)2-5-16(24)22-12/h2-8,10,23H,9H2,1H3/t10-/m0/s1
Stored Murcko scaffold
N1=C2C=CC=CN2[CH]C=C1CO[CH]CNSc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
113.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
535.197 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.694
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 · 22404782