Molecule card · MolClass #81314

S 15343

S 15343: 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: S 15343Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81314
InChIKey: ZMBDJGCBGDJQOP-KQQUZDAGSA-N
Canonical SMILES: O=[N+]([O-])C=Cc1ccc(cc1)C=C[N+](=O)[O-]
Standard InChI: InChI=1S/C10H8N2O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H/b7-5+,8-6+
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 220.182 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.352; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 15343