Molecule card · MolClass #12911

1916734

1916734: 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: 12911
InChIKey: AWAZZFYBPWSJSS-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)n2cc3cccnc3(n2)
Standard InChI: InChI=1S/C12H9N3/c1-2-6-11(7-3-1)15-9-10-5-4-8-13-12(10)14-15/h1-9H
Stored Murcko scaffold: n1cccc2cn(nc12)-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.

1374079#14762
3121088#15658
1424022#16043
14731544#30877
865806#42772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 195.22 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.493; 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.

Xenopus Actin Polymerization
Dataset #12 · 1916734