Molecule card · MolClass #11467

1952121

1952121: 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: 11467
InChIKey: ULQATDCKHCGEFE-XJEMYGLKSA-N
Canonical SMILES: COC(=O)C1(O)(CC(=O)C2OC(C)(OC)C(C)(OC)OC2(C1))
Standard InChI: InChI=1S/C14H22O8/c1-12(19-4)13(2,20-5)22-10-8(15)6-14(17,11(16)18-3)7-9(10)21-12/h9-10,17H,6-7H2,1-5H3/t9?,10-,12?,13?,14+/m1/s1
Stored Murcko scaffold: O1CCOC2CCC[CH]C12

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.029; 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 · 1952121