Molecule card · MolClass #11476

1952132

1952132: 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: 11476
InChIKey: WDIDMMCMIQFLAL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc5c(c1)c2cc(ccc2[Si]5(c4cccc3ccccc34))OC
Standard InChI: InChI=1S/C24H20O2Si/c1-25-17-10-12-23-20(14-17)21-15-18(26-2)11-13-24(21)27(23)22-9-5-7-16-6-3-4-8-19(16)22/h3-15,27H,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)cccc2[SiH]3c4ccccc4-c5ccccc53

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.

1952130#11474

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.957; 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 · 1952132