Molecule card · MolClass #21752

3346

3346: 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: 21752
InChIKey: KXTBCHXZWNKXAC-RTWAWAEBSA-N
Canonical SMILES: COC(=O)C(=O)NC(CCc1cccc[n+]1([O-]))C(=O)N3CCCC3(C(=O)NCc2cc(ccc2(CN))Cl)
Standard InChI: InChI=1S/C25H30ClN5O6/c1-37-25(35)23(33)29-20(10-9-19-5-2-3-12-31(19)36)24(34)30-11-4-6-21(30)22(32)28-15-17-13-18(26)8-7-16(17)14-27/h2-3,5,7-8,12-13,20-21H,4,6,9-11,14-15,27H2,1H3,(H,28,32)(H,29,33)/t20-,21+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCCc3cccc[nH+]3)CCC2

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.

1914#20385
1915#20386
3085#21503
3942#22308
4706#23039

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.99 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.703; 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 · 3346