Molecule card · MolClass #11452

1952062

1952062: 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: 11452
InChIKey: YLYGQKOUMQKYKQ-AQOJYXMDSA-N
Canonical SMILES: CC(=O)OCC1OC(C=CC1(OC(C)=O))Oc2ccccc2
Standard InChI: InChI=1S/C16H18O6/c1-11(17)19-10-15-14(20-12(2)18)8-9-16(22-15)21-13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15?,16-/m0/s1
Stored Murcko scaffold: O(c1ccccc1)C2OCCC=C2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.579; 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 · 1952062