Structure of molecule 47516

Molecule card · MolClass #47516

24780136

24780136: 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
24780136Mitochondrial Fusion · compound_name
MolClass ID
47516
InChIKey
DDMIGSXWDRQILX-HNQUOIGGSA-N
Canonical SMILES
Oc3nc(O)c(c(C=Cc1ccc2OCOc2(c1))n3)[N+](=O)[O-]
Standard InChI
InChI=1S/C13H9N3O6/c17-12-11(16(19)20)8(14-13(18)15-12)3-1-7-2-4-9-10(5-7)22-6-21-9/h1-5H,6H2,(H2,14,15,17,18)/b3-1+
Stored Murcko scaffold
n1cnc(cc1)C=Cc2ccc3OCOc3c2

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
4
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
127.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
303.228 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.913
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 · 24780136