Molecule card · MolClass #13333

1919409

1919409: 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: 13333
InChIKey: ZWPNSXUXJWRFIZ-UHFFFAOYSA-N
Canonical SMILES: O=C3Nc4ccc(Cc1ccc2NC(=O)C(=O)c2(c1))cc4(C3(=O))
Standard InChI: InChI=1S/C17H10N2O4/c20-14-10-6-8(1-3-12(10)18-16(14)22)5-9-2-4-13-11(7-9)15(21)17(23)19-13/h1-4,6-7H,5H2,(H,18,20,22)(H,19,21,23)
Stored Murcko scaffold: c1cc2cc(ccc2[nH]1)Cc3ccc4[nH]ccc4c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.157; 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 · 1919409