Molecule card · MolClass #13348

1919568

1919568: 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: 13348
InChIKey: CUDSZBUCKSGWDD-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C4CCCN4(Cc2c(O)ccc1C(=O)C(COc12)Oc3ccccc3)
Standard InChI: InChI=1S/C21H19NO6/c23-17-9-8-14-19(24)18(28-13-5-2-1-3-6-13)12-27-20(14)15(17)11-22-10-4-7-16(22)21(25)26/h1-3,5-6,8-9,12,16,23H,4,7,10-11H2,(H,25,26)
Stored Murcko scaffold: O1C=C(Oc2ccccc2)[CH]c3cccc(c13)CN4CCCC4

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: 5; 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: 87.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.226; 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 · 1919568