Molecule card · MolClass #4995

162022-89-1

162022-89-1: 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: 4995
InChIKey: RGRZSVDHEQPAMK-UHFFFAOYSA-N
Canonical SMILES: NNc2nncc1ccncc12
Standard InChI: InChI=1S/C7H7N5/c8-11-7-6-4-9-2-1-5(6)3-10-12-7/h1-4H,8H2,(H,11,12)
Stored Murcko scaffold: n1ncc2ccncc2c1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 161.164 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.564; 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 · 162022-89-1