Molecule card · MolClass #12449

1913383

1913383: 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: 12449
InChIKey: PXWFDWYURHEITI-UHFFFAOYSA-N
Canonical SMILES: CC(O)(C#CC(C)(O)c1ccc2ccccc2(c1))c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C26H22O2/c1-25(27,23-13-11-19-7-3-5-9-21(19)17-23)15-16-26(2,28)24-14-12-20-8-4-6-10-22(20)18-24/h3-14,17-18,27-28H,1-2H3
Stored Murcko scaffold: C(#CCc1ccc2ccccc2c1)Cc3ccc4ccccc4c3

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: 2; 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: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.83; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1913383