Structure of molecule 47712

Molecule card · MolClass #47712

17414182

17414182: 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
17414182Mitochondrial Fusion · compound_name
MolClass ID
47712
InChIKey
ZTRZHWQBKZSVOF-UHFFFAOYSA-N
Canonical SMILES
COc1cc(OC)c(cc1(OC))c3nc2c[n+](ccc2n3(C))CC(=O)c4ccccc4
Standard InChI
InChI=1S/C24H24N3O4/c1-26-19-10-11-27(15-20(28)16-8-6-5-7-9-16)14-18(19)25-24(26)17-12-22(30-3)23(31-4)13-21(17)29-2/h5-14H,15H2,1-4H3/q+1
Stored Murcko scaffold
n1c2c[n+](ccc2[nH]c1-c3ccccc3)C[CH]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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
66.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
418.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.62
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 · 17414182