Molecule card · MolClass #11403

1951989

1951989: 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: 11403
InChIKey: CZQRPBRWFXJFFL-WHEJDFMASA-N
Canonical SMILES: COC2OC1COC(OC1C3OC(=O)CCC=CCCC(=O)OC23)c4ccccc4
Standard InChI: InChI=1S/C22H26O8/c1-25-22-20-19(28-16(23)11-7-2-3-8-12-17(24)29-20)18-15(27-22)13-26-21(30-18)14-9-5-4-6-10-14/h2-6,9-10,15,18-22H,7-8,11-13H2,1H3/b3-2-/t15-,18-,19+,20-,21?,22+/m1/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC2C1COC3COC(OC32)c4ccccc4

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.

1951991#11404
1951993#11405
1951998#11407
3107795#11422

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.748; 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 · 1951989