Molecule card · MolClass #13379

1919788

1919788: 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: 13379
InChIKey: WMGOTJBORZLLSI-UHFFFAOYSA-N
Canonical SMILES: C=CCc2c(C)nc(nc2(Nc1ccc(cc1)[N+](=O)[O-]))c3ccccc3
Standard InChI: InChI=1S/C20H18N4O2/c1-3-7-18-14(2)21-19(15-8-5-4-6-9-15)23-20(18)22-16-10-12-17(13-11-16)24(25)26/h3-6,8-13H,1,7H2,2H3,(H,21,22,23)
Stored Murcko scaffold: n1ccc(nc1-c2ccccc2)Nc3ccccc3

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.

3234380#10149
1640925#17085
49679878#34343

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.905; 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 · 1919788