Molecule card · MolClass #11475

1952131

1952131: 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: 11475
InChIKey: QMKKDJZSHHMXLD-UHFFFAOYSA-N
Canonical SMILES: COc2cc3CN(C)C(COCc1ccccc1[Si](C)(C)c3(cc2(OC)))Cc4ccccc4
Standard InChI: InChI=1S/C28H35NO3Si/c1-29-18-23-16-25(30-2)26(31-3)17-28(23)33(4,5)27-14-10-9-13-22(27)19-32-20-24(29)15-21-11-7-6-8-12-21/h6-14,16-17,24H,15,18-20H2,1-5H3
Stored Murcko scaffold: O1Cc2ccccc2[Si]c3ccccc3CNC(C1)Cc4ccccc4

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: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.801; 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 · 1952131