Molecule card · MolClass #11589

2021064

2021064: 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: 11589
InChIKey: CCJUSPPXYFZOPM-LXFBAYGMSA-N
Canonical SMILES: OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)NCc3ccccc3)C5COc4ccccc4C5(=O)
Standard InChI: InChI=1S/C30H27NO6/c32-17-21-10-12-22(13-11-21)18-36-28-15-23(25-19-35-26-9-5-4-8-24(26)29(25)33)14-27(37-28)30(34)31-16-20-6-2-1-3-7-20/h1-14,19,23,28,32H,15-18H2,(H,31,34)/t23-,28+/m1/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OC(OCc4ccccc4)C3)[CH]NCc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.654; 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 · 2021064