Molecule card · MolClass #5209

135086-97-4

135086-97-4: 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: 5209
InChIKey: JYFXFYUCSUBKGZ-UHFFFAOYSA-N
Canonical SMILES: Nn1nnc2c3ccccc3(nc2(c1(O)))
Standard InChI: InChI=1S/C9H7N5O/c10-14-9(15)8-7(12-13-14)5-3-1-2-4-6(5)11-8/h1-4,15H,10H2
Stored Murcko scaffold: n1nc2-c(nc3ccccc32)c[nH]1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 201.185 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.035; 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 · 135086-97-4