Molecule card · MolClass #11405

1951993

1951993: 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: 11405
InChIKey: WWLLSELHMFVHEZ-ZZGZOXSHSA-N
Canonical SMILES: CCOC(=O)C2CC=CCCC(=O)OC3C(OC)OC1COC(OC1C3(OC2(=O)))c4ccccc4
Standard InChI: InChI=1S/C25H30O10/c1-3-30-22(27)16-12-8-5-9-13-18(26)33-21-20(34-23(16)28)19-17(32-25(21)29-2)14-31-24(35-19)15-10-6-4-7-11-15/h4-8,10-11,16-17,19-21,24-25H,3,9,12-14H2,1-2H3/b8-5-/t16-,17-,19-,20+,21-,24?,25+/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.

1951989#11403
1951991#11404
1951998#11407
3107795#11422

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.654; 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 · 1951993