Molecule card · MolClass #19778

1289

1289: 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: 19778
InChIKey: YXLUQTGVMFPKKJ-KEHQXNKLSA-N
Canonical SMILES: CC(=O)OCC(=O)N2C(=O)C(C)C1C(CCC12)C(=O)OCc3ccccc3
Standard InChI: InChI=1S/C20H23NO6/c1-12-18-15(20(25)27-10-14-6-4-3-5-7-14)8-9-16(18)21(19(12)24)17(23)11-26-13(2)22/h3-7,12,15-16,18H,8-11H2,1-2H3/t12-,15?,16-,18-/m0/s1
Stored Murcko scaffold: [N]1[CH]CC2C1CCC2[CH]OCc3ccccc3

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.

2812#21240
4682#23016

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.554; 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 · 1289