Molecule card · MolClass #11448

1952055

1952055: 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: 11448
InChIKey: MZAHRXBLPXMFOO-WTWCKAPFSA-N
Canonical SMILES: COCOC(=O)C=CC(O)C(COc1ccc(cc1)OC)O[Si](C)(C)C(C)(C)C
Standard InChI: InChI=1S/C21H34O7Si/c1-21(2,3)29(6,7)28-19(18(22)12-13-20(23)27-15-24-4)14-26-17-10-8-16(25-5)9-11-17/h8-13,18-19,22H,14-15H2,1-7H3/b13-12+/t18-,19-/m1/s1
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.014; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952055