Molecule card · MolClass #13554

1921388

1921388: 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: 13554
InChIKey: OCMMRCINZWRSPM-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(c1ccccc1)=C2C(=O)N(C)C(=O)N(C)C2(=O))
Standard InChI: InChI=1S/C20H19N3O4/c1-22-18(24)16(19(25)23(2)20(22)26)17(13-9-5-4-6-10-13)21-14-11-7-8-12-15(14)27-3/h4-12,21H,1-3H3
Stored Murcko scaffold: [N]1[CH][N][CH]C([CH]1)=C(Nc2ccccc2)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.

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.428; 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 · 1921388