Molecule card · MolClass #11534

1952241

1952241: 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: 11534
InChIKey: XRWHGBHTFCNZBC-OGYCVXKFSA-N
Canonical SMILES: C=CCCC(=O)OC2C(COC(=O)c1ccccc1)OC(OC)C3OC(=O)CCC=CCCC(=O)OC23
Standard InChI: InChI=1S/C27H32O10/c1-3-4-14-20(28)35-23-19(17-33-26(31)18-12-8-7-9-13-18)34-27(32-2)25-24(23)36-21(29)15-10-5-6-11-16-22(30)37-25/h3,5-9,12-13,19,23-25,27H,1,4,10-11,14-17H2,2H3/b6-5-/t19-,23-,24+,25+,27+/m1/s1
Stored Murcko scaffold: O([CH]c1ccccc1)CC2OCC3O[CH]CCC=CCC[CH]OC3C2

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: 10; 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: 123.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.596; 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 · 1952241