Molecule card · MolClass #11682

2022687

2022687: 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: 11682
InChIKey: WFNGRUMMVOHUNL-FCDUAZGNSA-N
Canonical SMILES: CCOC3OC(=CC(C1COc2ccccc2(C1(=O)))C3(CCCO))C(=O)N(C)C4CCCCC4
Standard InChI: InChI=1S/C27H35NO6/c1-3-32-27-19(13-9-15-29)21(22-17-33-23-14-8-7-12-20(23)25(22)30)16-24(34-27)26(31)28(2)18-10-5-4-6-11-18/h7-8,12,14,16-19,21,27,29H,3-6,9-11,13,15H2,1-2H3/t19-,21+,27-/m0/s1
Stored Murcko scaffold: [N]([CH]C=1OCCC(C1)C2=COc3ccccc3[CH]2)C4CCCCC4

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.

2020797#11685

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.855; 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 · 2022687