Molecule card · MolClass #54947

RJC 00031

RJC 00031: 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: 54947
InChIKey: UHZHEOAEJRHUBW-UHFFFAOYSA-N
Canonical SMILES: Nc2nnc(c1ccccc1)s2
Standard InChI: InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
Stored Murcko scaffold: n1nc(sc1)-c2ccccc2

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.

14719391#35354
24807743#49391
24806203#49413
860225#52376

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 177.228 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.429; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM4