Structure of molecule 11640

Molecule card · MolClass #11640

1009856

1009856: 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
11640
InChIKey
JFXXHIZGJDHSSF-UHFFFAOYSA-N
Canonical SMILES
CCC(C)(C)c1ccc(cc1)Oc2cccc(c2)C(=O)O
Standard InChI
InChI=1S/C18H20O3/c1-4-18(2,3)14-8-10-15(11-9-14)21-16-7-5-6-13(12-16)17(19)20/h5-12H,4H2,1-3H3,(H,19,20)
Stored Murcko scaffold
O(c1ccccc1)c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
46.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
284.35 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.757
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 · 1009856