Molecule card · MolClass #11516

1952209

1952209: 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: 11516
InChIKey: WYJOEJLUPWZYLA-ALKPWQAFSA-N
Canonical SMILES: O=C(OCC2OC=CC1OC(=O)OC12)OCC4OC=CC3OC(=O)OC34
Standard InChI: InChI=1S/C15H14O11/c16-13(21-5-9-11-7(1-3-19-9)23-14(17)25-11)22-6-10-12-8(2-4-20-10)24-15(18)26-12/h1-4,7-12H,5-6H2/t7-,8?,9-,10?,11-,12?/m1/s1
Stored Murcko scaffold: O([CH]OCC1OC=CC2O[CH]OC21)CC3OC=CC4O[CH]OC43

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.528; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952209