Molecule card · MolClass #23797

ZINC05926493

ZINC05926493: 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: ZINC05926493Metabolite Likeness · compound_name
MolClass ID: 23797
InChIKey: WTEIGDXSYBKXQN-UHFFFAOYSA-N
Canonical SMILES: CC1=NNC(=NC1(=O))SCc3ccccc3(CSC=2NN=C(C)C(=O)N=2)
Standard InChI: InChI=1S/C16H16N6O2S2/c1-9-13(23)17-15(21-19-9)25-7-11-5-3-4-6-12(11)8-26-16-18-14(24)10(2)20-22-16/h3-6H,7-8H2,1-2H3,(H,17,21,23)(H,18,22,24)
Stored Murcko scaffold: N1=C[CH]N=C(SCc2ccccc2CSC3=N[CH]C=NN3)N1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.35; 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.

Metabolite Likeness
Dataset #15 · ZINC05926493