Molecule card · MolClass #11444

1952051

1952051: 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: 11444
InChIKey: UNNJRMMNRIHJLZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)[Si](C)(C)OCC1CC3CC(O1)Oc4ccc2ccccc2c34
Standard InChI: InChI=1S/C22H30O3Si/c1-22(2,3)26(4,5)23-14-17-12-16-13-20(24-17)25-19-11-10-15-8-6-7-9-18(15)21(16)19/h6-11,16-17,20H,12-14H2,1-5H3
Stored Murcko scaffold: O1c2ccc3ccccc3c2C4CCOC1C4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.666; 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 · 1952051