Molecule card · MolClass #56345

SPB 01264

SPB 01264: 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: SPB 01264Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 56345
InChIKey: XAPQTDDOVSUIGN-VZUCSPMQSA-N
Canonical SMILES: Cc1cc(no1)C(=O)NN=Cc2ccc([N+](=O)[O-])s2
Standard InChI: InChI=1S/C10H8N4O4S/c1-6-4-8(13-18-6)10(15)12-11-5-7-2-3-9(19-7)14(16)17/h2-5H,1H3,(H,12,15)/b11-5+
Stored Murcko scaffold: n1occc1[CH]NN=Cc2sccc2

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.

Cc1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])s2)no1#151893

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.261 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.819; 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 · SPB 01264