Molecule card · MolClass #81009

JA 00132

JA 00132: 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: JA 00132Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81009
InChIKey: TYXFBKRRSUTTPT-MUIYJVFTSA-N
Canonical SMILES: N#CC(c1ccccc1)=C2C=CC(=NO)C(=C2)Br
Standard InChI: InChI=1S/C14H9BrN2O/c15-13-8-11(6-7-14(13)17-18)12(9-16)10-4-2-1-3-5-10/h1-8,18H/b12-11+,17-14+
Stored Murcko scaffold: [CH]1C=CC(C=C1)=Cc2ccccc2

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.

JA 00056#67191
N#CC(=C1C=CC(=NO)C(Br)=C1)c1ccccc1#151797

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 56.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.138 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.925; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JA 00132