Molecule card · MolClass #11422

3107795

3107795: 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: 11422
InChIKey: KOGSFSDOZRXFRN-PQEXHELKSA-N
Canonical SMILES: COC2OC1COC(OC1C3OC(=O)C(C)C(C=CCCC(=O)OC23)O[Si](C(C)C)(C(C)C)C(C)C)c4ccccc4
Standard InChI: InChI=1S/C32H48O9Si/c1-19(2)42(20(3)4,21(5)6)41-24-16-12-13-17-26(33)38-29-28(39-30(34)22(24)7)27-25(37-32(29)35-8)18-36-31(40-27)23-14-10-9-11-15-23/h9-12,14-16,19-22,24-25,27-29,31-32H,13,17-18H2,1-8H3/b16-12-/t22-,24+,25+,27+,28-,29+,31?,32-/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC2C1COC3COC(OC32)c4ccccc4

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.

1951989#11403
1951991#11404
1951993#11405
1951998#11407

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.955; 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 · 3107795