Molecule card · MolClass #11449

1952056

1952056: 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: 11449
InChIKey: NRNAGNGOAJHZOT-YMISUZCDSA-N
Canonical SMILES: CC(=O)OC1C=CC(OC1(CO[Si](C)(C)C(C)(C)C))c3c(ccc2ccccc23)OS(=O)(=O)C(F)(F)F
Standard InChI: InChI=1S/C25H31F3O7SSi/c1-16(29)33-19-13-14-20(34-22(19)15-32-37(5,6)24(2,3)4)23-18-10-8-7-9-17(18)11-12-21(23)35-36(30,31)25(26,27)28/h7-14,19-20,22H,15H2,1-6H3/t19-,20?,22?/m0/s1
Stored Murcko scaffold: O1CCC=CC1c2cccc3ccccc32

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.

1952053#11446
3107844#11447
1952060#11451
1952089#11455

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 96.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.575; 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 · 1952056