Molecule card · MolClass #4776

156215-58-6

156215-58-6: 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: 4776
InChIKey: NWZPKLJMJMZZEO-UHFFFAOYSA-N
Canonical SMILES: Cn2c(N)nc1nc3ccccc3(cc12)
Standard InChI: InChI=1S/C11H10N4/c1-15-9-6-7-4-2-3-5-8(7)13-10(9)14-11(15)12/h2-6H,1H3,(H2,12,13,14)
Stored Murcko scaffold: n1c[nH]c2cc3ccccc3nc12

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: 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: 56.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 198.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.127; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 156215-58-6
Ames Categorization
Dataset #6 · 156215-58-6