Molecule card · MolClass #11285

1332763

1332763: 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: 11285
InChIKey: XTZXAJDGUGWRHF-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OC(=O)c2cccc(N)c2)OC(=O)c3cccc(N)c3
Standard InChI: InChI=1S/C21H18N2O4/c1-13-8-18(26-20(24)14-4-2-6-16(22)10-14)12-19(9-13)27-21(25)15-5-3-7-17(23)11-15/h2-12H,22-23H2,1H3
Stored Murcko scaffold: O([CH]c1ccccc1)c2cccc(O[CH]c3ccccc3)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.

1125894#11288
1619611#11290

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.22; 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 · 1332763