Molecule card · MolClass #60501

KM 00713

KM 00713: 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: KM 00713Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 60501
InChIKey: QSCOYIKVZNRTPU-VMPITWQZSA-N
Canonical SMILES: N#CC(=Cc1ccc([N+](=O)[O-])s1)C(=O)C2CC2
Standard InChI: InChI=1S/C11H8N2O3S/c12-6-8(11(14)7-1-2-7)5-9-3-4-10(17-9)13(15)16/h3-5,7H,1-2H2/b8-5+
Stored Murcko scaffold: s1cccc1C=C[CH]C2CC2

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.

N#CC(=Cc1ccc([N+](=O)[O-])s1)C(=O)C1CC1#151805

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 112.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.259 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.967; 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 · KM 00713