Molecule card · MolClass #11446

1952053

1952053: 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: 11446
InChIKey: NUYBGWQKGAWQIA-VIQWUECVSA-N
Canonical SMILES: CC(=O)OCC1OC(C=CC1(OC(C)=O))c3c(O)ccc2ccccc23
Standard InChI: InChI=1S/C20H20O6/c1-12(21)24-11-19-17(25-13(2)22)9-10-18(26-19)20-15-6-4-3-5-14(15)7-8-16(20)23/h3-10,17-19,23H,11H2,1-2H3/t17-,18?,19?/m0/s1
Stored Murcko scaffold: O1CCC=CC1c2cccc3ccccc32

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.

3107844#11447
1952056#11449
1952060#11451
1952089#11455

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.965; 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 · 1952053