Molecule card · MolClass #11517

1952210

1952210: 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: 11517
InChIKey: PVPQPNBEJZMVIF-USIGJOBCSA-N
Canonical SMILES: CC(=O)Oc2ccc(OC(C)=O)c(C=C[Si](OCC1OC=CC(OC(C)=O)C1(OC(C)=O))(C(C)C)C(C)C)c2
Standard InChI: InChI=1S/C28H38O10Si/c1-17(2)39(18(3)4,14-12-23-15-24(35-19(5)29)9-10-25(23)36-20(6)30)34-16-27-28(38-22(8)32)26(11-13-33-27)37-21(7)31/h9-15,17-18,26-28H,16H2,1-8H3/b14-12+/t26?,27?,28-/m0/s1
Stored Murcko scaffold: O([Si]C=Cc1ccccc1)CC2OC=CCC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.682 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.063; 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 · 1952210