Molecule card · MolClass #11288

1125894

1125894: 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: 11288
InChIKey: GWNRJFTZPSCRAY-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C(=O)Oc2cccc(c2)OC(=O)c3cccc(N)c3
Standard InChI: InChI=1S/C20H16N2O4/c21-15-6-1-4-13(10-15)19(23)25-17-8-3-9-18(12-17)26-20(24)14-5-2-7-16(22)11-14/h1-12H,21-22H2
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.

1332763#11285
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: 348.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.05; 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 · 1125894