Molecule card · MolClass #13195

1918577

1918577: 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

MolClass ID: 13195
InChIKey: ZMGFTNXUMSRNMD-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccccc1)n3nnc2ccccc23
Standard InChI: InChI=1S/C12H9N3O2S/c16-18(17,10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)13-14-15/h1-9H
Stored Murcko scaffold: n1nn(Sc2ccccc2)c3ccccc13

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.

4246457#40474
4256772#40487
14730963#44340
17432629#45772
24784250#45808
14734918#47259
7974314#47355
4265597#47543

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.051; 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.

Xenopus Actin Polymerization
Dataset #12 · 1918577