Molecule card · MolClass #13284

1918990

1918990: 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: 13284
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Canonical SMILES: c1ccc2NC(CNc2(c1))c3cccs3
Standard InChI: InChI=1S/C12H8N2S/c1-2-5-10-9(4-1)13-8-11(14-10)12-6-3-7-15-12/h1-8H
Stored Murcko scaffold: n1cc(nc2ccccc12)-c3sccc3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 212.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.414; 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 · 1918990