Molecule card · MolClass #12712

1638314

1638314: 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: 12712
InChIKey: UWTFTTIQDGVBTK-UHFFFAOYSA-N
Canonical SMILES: CCCc1cc2C(=O)C(COc2(cc1(OC)))c3ccc4OCCOc4(c3)
Standard InChI: InChI=1S/C21H22O5/c1-3-4-14-9-15-19(11-18(14)23-2)26-12-16(21(15)22)13-5-6-17-20(10-13)25-8-7-24-17/h5-6,9-11,16H,3-4,7-8,12H2,1-2H3
Stored Murcko scaffold: O1c2ccc(cc2OCC1)C3[CH]c4ccccc4OC3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.504; 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 · 1638314