Molecule card · MolClass #11296

1575815

1575815: 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: 11296
InChIKey: WHAUUXSDBWMIBV-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C(=O)Oc2ccc(cc2)c3ccc(cc3)OC(=O)c4cccc(N)c4
Standard InChI: InChI=1S/C26H20N2O4/c27-21-5-1-3-19(15-21)25(29)31-23-11-7-17(8-12-23)18-9-13-24(14-10-18)32-26(30)20-4-2-6-22(28)16-20/h1-16H,27-28H2
Stored Murcko scaffold: O([CH]c1ccccc1)c2ccc(cc2)-c3ccc(O[CH]c4ccccc4)cc3

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.99; 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 · 1575815