Molecule card · MolClass #7298

115689-52-6

115689-52-6: 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: 7298
InChIKey: XZGDXGZXOFWKHB-UHFFFAOYSA-N
Canonical SMILES: Nc2nc1c3cccnc3(CCc1s2)
Standard InChI: InChI=1S/C10H9N3S/c11-10-13-9-6-2-1-5-12-7(6)3-4-8(9)14-10/h1-2,5H,3-4H2,(H2,11,13)
Stored Murcko scaffold: n1csc2c1-c3cccnc3CC2

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.

153260-28-7#3473
153260-27-6#6762

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 203.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.231; 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.

Toxicity Benchmark
Dataset #5 · 115689-52-6