Molecule card · MolClass #11538

1952258

1952258: 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: 11538
InChIKey: CEOFYMLPGSKEKS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CCc3cc(OC)c4oc(c2ccc(OCc1ccccc1)c(c2)OC)c(C(=O)OC)c4(c3)
Standard InChI: InChI=1S/C29H28O8/c1-32-23-16-20(11-12-22(23)36-17-18-8-6-5-7-9-18)27-26(29(31)35-4)21-14-19(10-13-25(30)34-3)15-24(33-2)28(21)37-27/h5-9,11-12,14-16H,10,13,17H2,1-4H3
Stored Murcko scaffold: o1c2ccccc2cc1-c3ccc(OCc4ccccc4)cc3

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.

1952276#11542

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.555; 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 · 1952258