Molecule card · MolClass #11402

1951987

1951987: 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: 11402
InChIKey: CXTDRMOOXPPILH-HZDPOSHLSA-N
Canonical SMILES: C=CCOC(=O)OC2C(OC)OC(CO[Si](C)(C)C(C)(C)C)C1OC(=O)CCC=CCCC(=O)OC12
Standard InChI: InChI=1S/C25H40O10Si/c1-8-15-30-24(28)35-22-21-20(33-18(26)13-11-9-10-12-14-19(27)34-21)17(32-23(22)29-5)16-31-36(6,7)25(2,3)4/h8-10,17,20-23H,1,11-16H2,2-7H3/b10-9-/t17-,20-,21+,22-,23+/m1/s1
Stored Murcko scaffold: O1CCC2O[CH]CCC=CCC[CH]OC2C1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.085; 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 · 1951987