Molecule card · MolClass #11410

1952005

1952005: 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: 11410
InChIKey: XOVUEGZTYFTDQE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)c3c4cc(cc(OC)c4(oc3(c2ccccc2)))C(=O)OC
Standard InChI: InChI=1S/C25H20O6/c1-28-18-11-9-15(10-12-18)22(26)21-19-13-17(25(27)30-3)14-20(29-2)24(19)31-23(21)16-7-5-4-6-8-16/h4-14H,1-3H3
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
1952031#11428
1952035#11431

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 74.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.256; 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 · 1952005