Molecule card · MolClass #13397

1919881

1919881: 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: 13397
InChIKey: GILQKGOHAWHHJC-RGEXLXHISA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=C2C(=O)NC(=O)N(C2(=O))c4cccc3ccccc34
Standard InChI: InChI=1S/C23H19N3O3/c1-25(2)17-12-10-15(11-13-17)14-19-21(27)24-23(29)26(22(19)28)20-9-5-7-16-6-3-4-8-18(16)20/h3-14H,1-2H3,(H,24,27,29)/b19-14-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]N[CH]N([CH]2)c3cccc4ccccc43

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.739; 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 · 1919881