Structure of molecule 44228

Molecule card · MolClass #44228

24821663

24821663: 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
24821663Mitochondrial Fusion · compound_name
MolClass ID
44228
InChIKey
IYHCAUPUZADZSV-UHFFFAOYSA-N
Canonical SMILES
COc2ccc(NC(=O)c1c(N)no[n+]1([O-]))c(c2)OC
Standard InChI
InChI=1S/C11H12N4O5/c1-18-6-3-4-7(8(5-6)19-2)13-11(16)9-10(12)14-20-15(9)17/h3-5H,1-2H3,(H2,12,14)(H,13,16)
Stored Murcko scaffold
n1o[nH+]c(c1)[CH]Nc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
126.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.237 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.191
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24821663