Molecule card · MolClass #11668

2020821

2020821: 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: 11668
InChIKey: HWUJPXBNYQKXRJ-RDGATRHJSA-N
Canonical SMILES: CC4C(C1CC(OCCOCCO)OC(=C1)C(=O)NCc2ccccc2)C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C28H33N3O6/c1-20-26(28(34)31(30(20)2)23-11-7-4-8-12-23)22-17-24(27(33)29-19-21-9-5-3-6-10-21)37-25(18-22)36-16-15-35-14-13-32/h3-12,17,22,25,32H,13-16,18-19H2,1-2H3,(H,29,33)/t22-,25+/m1/s1
Stored Murcko scaffold: O1C([CH]NCc2ccccc2)=CC(C3=CNN([CH]3)c4ccccc4)CC1

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.

2022441#11660

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.579 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.259; 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 · 2020821