Molecule card · MolClass #11501

1952183

1952183: 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: 11501
InChIKey: JWJUFGJEKZGGAG-UHFFFAOYSA-N
Canonical SMILES: COc4cc5CN(C)C(COCc1ccccc1[Si](c2ccccc2)(c3ccccc3)c5(cc4(OC)))Cc6ccccc6
Standard InChI: InChI=1S/C38H39NO3Si/c1-39-26-31-24-35(40-2)36(41-3)25-38(31)43(33-18-9-5-10-19-33,34-20-11-6-12-21-34)37-22-14-13-17-30(37)27-42-28-32(39)23-29-15-7-4-8-16-29/h4-22,24-25,32H,23,26-28H2,1-3H3
Stored Murcko scaffold: O1Cc2ccccc2[Si](c3ccccc3)(c4ccccc4)c5ccccc5CNC(C1)Cc6ccccc6

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.808 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.707; 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 · 1952183