Molecule card · MolClass #11440

1952046

1952046: 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: 11440
InChIKey: CPGDPGXTIJVLRF-LZMCZGSNSA-N
Canonical SMILES: COc1ccc(cc1)OCC(C=CC(C)C(=O)OC)Oc2ccccc2I
Standard InChI: InChI=1S/C21H23IO5/c1-15(21(23)25-3)8-9-18(27-20-7-5-4-6-19(20)22)14-26-17-12-10-16(24-2)11-13-17/h4-13,15,18H,14H2,1-3H3/b9-8+/t15-,18+/m1/s1
Stored Murcko scaffold: O(c1ccccc1)CCOc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 53.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.305; 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 · 1952046