Molecule card · MolClass #11473

1952129

1952129: 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: 11473
InChIKey: RVGIHMIIRBDQKB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))[Si]3c4ccccc4(c2ccccc23)
Standard InChI: InChI=1S/C20H18O2Si/c1-21-17-12-11-14(13-18(17)22-2)23-19-9-5-3-7-15(19)16-8-4-6-10-20(16)23/h3-13,23H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[SiH]2c3ccccc3-c4ccccc42

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: 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: 318.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.691; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952129