Molecule card · MolClass #11399

1951979

1951979: 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: 11399
InChIKey: IANTYWTXALYIKJ-RNRNVFGCSA-N
Canonical SMILES: CC(=O)OC4C(CO[Si](C)(C)C(C)(C)C)OC3C(Oc2ccc1ccccc1c23)C4[Se]c5ccccc5
Standard InChI: InChI=1S/C30H36O5SeSi/c1-19(31)33-26-24(18-32-37(5,6)30(2,3)4)35-27-25-22-15-11-10-12-20(22)16-17-23(25)34-28(27)29(26)36-21-13-8-7-9-14-21/h7-17,24,26-29H,18H2,1-6H3/t24?,26-,27?,28?,29-/m1/s1
Stored Murcko scaffold: O1c2ccc3ccccc3c2C4OCCC([Se]c5ccccc5)C14

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 583.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.916; 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 · 1951979