Molecule card · MolClass #11468

1952026

1952026: 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: 11468
InChIKey: JJQIEHAVMKUEKG-UHFFFAOYSA-N
Canonical SMILES: COCc3oc1c(cc(cc1c3(C(=O)c2ccc(cc2)OC))C(=O)OC)OC
Standard InChI: InChI=1S/C21H20O7/c1-24-11-17-18(19(22)12-5-7-14(25-2)8-6-12)15-9-13(21(23)27-4)10-16(26-3)20(15)28-17/h5-10H,11H2,1-4H3
Stored Murcko scaffold: o1cc([CH]c2ccccc2)c3ccccc13

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.

LOPAC 00166#214
Benzbromarone#1644
663373#10886
1361563#12877
124968897#25079
103534066#25237
863762#30905
47195331#32586
863447#39904
7974765#51990
Prestw-409#78037
CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c21#151071

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: 84.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.512; 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 · 1952026