Molecule card · MolClass #19355

849

849: 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: 19355
InChIKey: JYGJKZKLNWLLRD-AGIUHOORSA-N
Canonical SMILES: O=C3OC1CCCC1C3(Cc2ccccc2)
Standard InChI: InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1
Stored Murcko scaffold: O1[CH]C(Cc2ccccc2)C3CCCC13

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.

879#19381
887#19388
2500#20941

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 216.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.732; 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.

Thrombin Molecule Binding
Dataset #14 · 849