Molecule card · MolClass #13429

1919995

1919995: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13429
InChIKey: CXJNWTKRPDXYDP-OEAKJJBVSA-N
Canonical SMILES: CCn2c4ccccc4(c1cc(ccc12)C=NNC(=O)c3ccccc3(O))
Standard InChI: InChI=1S/C22H19N3O2/c1-2-25-19-9-5-3-7-16(19)18-13-15(11-12-20(18)25)14-23-24-22(27)17-8-4-6-10-21(17)26/h3-14,26H,2H2,1H3,(H,24,27)/b23-14+
Stored Murcko scaffold: N(=Cc1ccc2[nH]c3ccccc3c2c1)N[CH]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.

1922993#13696
17412949#51036

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.928; 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.

Xenopus Actin Polymerization
Dataset #12 · 1919995