Structure of molecule 23610

Molecule card · MolClass #23610

ZINC17175931

ZINC17175931: 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
ZINC17175931Metabolite Likeness · compound_name
MolClass ID
23610
InChIKey
XMIGSPBGHXQQSH-UHFFFAOYSA-N
Canonical SMILES
COc1ccc2c(c1)[n+]([O-])nc(O)[n+]2([O-])
Standard InChI
InChI=1S/C8H7N3O4/c1-15-5-2-3-6-7(4-5)11(14)9-8(12)10(6)13/h2-4H,1H3,(H,9,12)
Stored Murcko scaffold
n1c[nH+]c2ccccc2[nH+]1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
96.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
209.159 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.139
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.

  • Metabolite Likeness

    Dataset #15 · ZINC17175931