Molecule card · MolClass #13048

1917685

1917685: 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: 13048
InChIKey: PPTAJMUWWRXREI-UHFFFAOYSA-N
Canonical SMILES: CC1CC(=O)Oc2cc(ccc12)OCC(=O)Oc4ccc5C(=O)C(Oc3ccccc3)C(C)Oc5(c4)
Standard InChI: InChI=1S/C28H20O8/c1-16-12-25(29)36-23-13-19(8-10-21(16)23)32-15-26(30)34-20-9-11-22-24(14-20)33-17(2)28(27(22)31)35-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
Stored Murcko scaffold: O1[CH]C=Cc2ccc(OC[CH]Oc3ccc4[CH]C(Oc5ccccc5)=COc4c3)cc12

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.345; 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 · 1917685