Molecule card · MolClass #12846

1916011

1916011: 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: 12846
InChIKey: XGENNWJCOQVWER-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)c2cc(nc(n2)c3ccccc3)c4ccc(N)cc4
Standard InChI: InChI=1S/C22H18N4/c23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26-22(25-20)17-4-2-1-3-5-17/h1-14H,23-24H2
Stored Murcko scaffold: n1c(nc(cc1-c2ccccc2)-c3ccccc3)-c4ccccc4

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.

1484923#12862
1128900#12865
1164911#13700
1279128#13703

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.84; 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 · 1916011