Molecule card · MolClass #20526

2058

2058: 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: 20526
InChIKey: WNTQOLPVRCSYAR-MSMFUVKXSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C28H44N6O9/c1-4-15(3)23(27(41)31-18(5-2)28(42)43)34-26(40)20(10-12-22(30)37)33-25(39)19(8-6-7-13-29)32-24(38)17-14-16(35)9-11-21(17)36/h9,11,14-15,18-20,23,35-36H,4-8,10,12-13,29H2,1-3H3,(H2,30,37)(H,31,41)(H,32,38)(H,33,39)(H,34,40)(H,42,43)/t15?,18?,19-,20-,23-/m0/s1
Stored Murcko scaffold: c1ccccc1

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 263.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 608.685 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.487; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2058