Molecule card · MolClass #11428

1952031

1952031: 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: 11428
InChIKey: UGZSKWHDRZKULE-NTEUORMPSA-N
Canonical SMILES: COC(=O)C=Cc3cc(OC)c4oc(c1ccccc1)c(C(=O)c2ccc(cc2)C(C)=O)c4(c3)
Standard InChI: InChI=1S/C28H22O6/c1-17(29)19-10-12-20(13-11-19)26(31)25-22-15-18(9-14-24(30)33-3)16-23(32-2)28(22)34-27(25)21-7-5-4-6-8-21/h4-16H,1-3H3/b14-9+
Stored Murcko scaffold: o1c2ccccc2c([CH]c3ccccc3)c1-c4ccccc4

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.

1952003#11409
1952005#11410
1952035#11431

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.317; 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 · 1952031