Molecule card · MolClass #11425

1952028

1952028: 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: 11425
InChIKey: YPDHTODLTVXBMR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)c4c5cc(CO[Si](C)(C)C(C)(C)C)cc(OC)c5(oc4(c3ccc(OCc2ccccc2)c(c3)OC))
Standard InChI: InChI=1S/C38H42O7Si/c1-38(2,3)46(7,8)44-24-26-20-30-34(35(39)27-14-17-29(40-4)18-15-27)36(45-37(30)33(21-26)42-6)28-16-19-31(32(22-28)41-5)43-23-25-12-10-9-11-13-25/h9-22H,23-24H2,1-8H3
Stored Murcko scaffold: o1c2ccccc2c([CH]c3ccccc3)c1-c4ccc(OCc5ccccc5)cc4

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.823 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.21; 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 · 1952028