Molecule card · MolClass #13482

1920384

1920384: 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: 13482
InChIKey: KIEAUKFUXZVKAD-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Oc3ccccc3(C(=O)OCCNC(=O)C1Cc2ccccc2(OC1(=O)))
Standard InChI: InChI=1S/C21H17NO7/c1-13(23)28-18-9-5-3-7-15(18)20(25)27-11-10-22-19(24)16-12-14-6-2-4-8-17(14)29-21(16)26/h2-9,12H,10-11H2,1H3,(H,22,24)
Stored Murcko scaffold: O1[CH]C([CH]NCCO[CH]c2ccccc2)=Cc3ccccc13

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.923; 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 · 1920384