Molecule card · MolClass #11392

1951968

1951968: 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: 11392
InChIKey: UHAFANLIUVGUNI-WGAZCEONSA-N
Canonical SMILES: C#CC(CO[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)OC3C=CC(OC(C)=O)C(COC(C)=O)O3
Standard InChI: InChI=1S/C30H36O7Si/c1-7-24(36-29-19-18-27(35-23(3)32)28(37-29)21-33-22(2)31)20-34-38(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h1,8-19,24,27-29H,20-21H2,2-6H3/t24?,27-,28?,29-/m0/s1
Stored Murcko scaffold: O([Si](c1ccccc1)c2ccccc2)CCOC3OCCC=C3

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: 7; 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: 80.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.689 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.415; 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 · 1951968