Molecule card · MolClass #54878

S 04283

S 04283: 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 04283Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 54878
InChIKey: GGJAAVDMUPIJAR-VQHVLOKHSA-N
Canonical SMILES: CCOc1ccc(C=C(C)[N+](=O)[O-])cc1(OC)
Standard InChI: InChI=1S/C12H15NO4/c1-4-17-11-6-5-10(8-12(11)16-3)7-9(2)13(14)15/h5-8H,4H2,1-3H3/b9-7+
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.722; 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 04283