Structure of molecule 7709

Molecule card · MolClass #7709

105149-00-6

105149-00-6: 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
7709
InChIKey
KKTIOMQDFOYCEN-OFUYBIASSA-N
Canonical SMILES
CC(=O)OC2(CCC1C3C=C(C4=CC(=O)OCC4(C)(C3(CCC12(C))))Cl)(C(C)=O)
Standard InChI
InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1
Stored Murcko scaffold
O1[CH]C=C2C=CC3C(CCC4CCCC34)C2C1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
69.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.901 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.839
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 105149-00-6