Molecule card · MolClass #73873

5489017

5489017: 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: BTB 02102Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 73873
InChIKey: MKKRMSXOQAWSBY-HYXAFXHYSA-N
Canonical SMILES: O=C2NC(=S)SC2(=Cc1ccc([N+](=O)[O-])s1)
Standard InChI: InChI=1S/C8H4N2O3S3/c11-7-5(16-8(14)9-7)3-4-1-2-6(15-4)10(12)13/h1-3H,(H,9,11,14)/b5-3-
Stored Murcko scaffold: s1cccc1C=C2S[CH]N[CH]2

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.

2070164#15408
O=C1NC(=S)SC1=Cc1ccc([N+](=O)[O-])s1#151757

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.671; 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 · BTB 02102