Molecule card · MolClass #2713

253-53-2

253-53-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2713
InChIKey: IHYJXEQIZYROGA-UHFFFAOYSA-N
Canonical SMILES: c1cc2cnncc2(cn1)
Standard InChI: InChI=1S/C7H5N3/c1-2-8-3-7-5-10-9-4-6(1)7/h1-5H
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 131.135 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.046; 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 · 253-53-2
Ames Categorization
Dataset #6 · 253-53-2