Molecule card · MolClass #5295

92887-88-2

92887-88-2: 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: 5295
InChIKey: ZJMFUDSDHHVADM-UHFFFAOYSA-N
Canonical SMILES: CN(CCC#N)c1ccc(cc1)N=Nc2ccc3ncsc3(c2)
Standard InChI: InChI=1S/C17H15N5S/c1-22(10-2-9-18)15-6-3-13(4-7-15)20-21-14-5-8-16-17(11-14)23-12-19-16/h3-8,11-12H,2,10H2,1H3
Stored Murcko scaffold: N(=Nc1ccc2ncsc2c1)c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.917; 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 · 92887-88-2