Molecule card · MolClass #20876

2428

2428: 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: 20876
InChIKey: UFOLUMXDIVXLEH-FGZHOGPDSA-N
Canonical SMILES: CC(NC(=O)OCc1ccc(cc1)COC(=O)NC(C)C(=O)NCc2ccc(CN)cc2)C(=O)NCc3ccc(CN)cc3
Standard InChI: InChI=1S/C32H40N6O6/c1-21(29(39)35-17-25-7-3-23(15-33)4-8-25)37-31(41)43-19-27-11-13-28(14-12-27)20-44-32(42)38-22(2)30(40)36-18-26-9-5-24(16-34)6-10-26/h3-14,21-22H,15-20,33-34H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/t21-,22-/m1/s1
Stored Murcko scaffold: O([CH]NC[CH]NCc1ccccc1)Cc2ccc(cc2)CO[CH]NC[CH]NCc3ccccc3

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.

656#19166
673#19183
2420#20868

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.698 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.22; 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 · 2428