Structure of molecule 43840

Molecule card · MolClass #43840

17411724

17411724: 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
17411724Mitochondrial Fusion · compound_name
MolClass ID
43840
InChIKey
OUOKVJSVEGTKTA-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C4N=C(C=1C(=O)c2ccccc2(C=1(O)))C5C(=O)N(c3ccccc3)C(=O)C45
Standard InChI
InChI=1S/C22H14N2O6/c25-18-11-8-4-5-9-12(11)19(26)15(18)16-13-14(17(23-16)22(29)30)21(28)24(20(13)27)10-6-2-1-3-7-10/h1-9,13-14,17,25H,(H,29,30)
Stored Murcko scaffold
N1=C(C=2[CH]c3ccccc3C2)C4[CH]N([CH]C4C1)c5ccccc5

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
124.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.357 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.635
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 · 17411724