Structure of molecule 47730

Molecule card · MolClass #47730

17432814

17432814: 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
17432814Mitochondrial Fusion · compound_name
MolClass ID
47730
InChIKey
ZUEXLARNEGCILM-XMHGGMMESA-N
Canonical SMILES
O=C(O)C(Cc1ccccc1)NC(=O)C(=Cc2ccco2)NC(=O)c3ccccc3Br
Standard InChI
InChI=1S/C23H19BrN2O5/c24-18-11-5-4-10-17(18)21(27)25-19(14-16-9-6-12-31-16)22(28)26-20(23(29)30)13-15-7-2-1-3-8-15/h1-12,14,20H,13H2,(H,25,27)(H,26,28)(H,29,30)/b19-14+
Stored Murcko scaffold
o1cccc1C=C([CH]NCCc2ccccc2)N[CH]c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
108.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
483.312 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.68
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 · 17432814