Molecule card · MolClass #11591

2020604

2020604: 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: 11591
InChIKey: QNSHUTVQUOOHEI-PWSUYJOCSA-N
Canonical SMILES: CC(C)C1CC(OCCOCCO)OC(=C1)C(=O)O
Standard InChI: InChI=1S/C13H22O6/c1-9(2)10-7-11(13(15)16)19-12(8-10)18-6-5-17-4-3-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12+/m1/s1
Stored Murcko scaffold: O1C=CCCC1

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.

47193874#26748
24841607#39073
24841598#42120

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.409; 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 · 2020604