Structure of molecule 11685

Molecule card · MolClass #11685

2020797

2020797: 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
11685
InChIKey
AUCJRSIBEHMTCF-KOSHJBKYSA-N
Canonical SMILES
CN(C1CCCCC1)C(=O)C2=CC(CC(OCCOCCO)O2)C3COc4ccccc4(C3(=O))
Standard InChI
InChI=1S/C26H33NO7/c1-27(19-7-3-2-4-8-19)26(30)23-15-18(16-24(34-23)32-14-13-31-12-11-28)21-17-33-22-10-6-5-9-20(22)25(21)29/h5-6,9-10,15,17-19,24,28H,2-4,7-8,11-14,16H2,1H3/t18-,24+/m1/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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
85.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.544 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.652
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 · 2020797