Molecule card · MolClass #21154

2726

2726: 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: 21154
InChIKey: XTZJSBPNCFVPJW-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NC2CCC2)=NC(=C4(c3cc(N)cc(c3)C(=O)O))Cl
Standard InChI: InChI=1S/C25H26ClN7O4/c26-21-20(15-8-16(25(36)37)10-17(27)9-15)33(24(35)23(32-21)31-18-2-1-3-18)12-19(34)30-11-13-4-6-14(7-5-13)22(28)29/h4-10,18H,1-3,11-12,27H2,(H3,28,29)(H,30,34)(H,31,32)(H,36,37)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CCC3)C[CH]NCc4ccccc4

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.

1162#19651
1225#19714
1227#19716
1236#19725
1930#20401
1934#20405
1941#20412
1942#20413
1964#20435
3118#21536
3120#21538
3122#21540
3946#22312
4198#22551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.972 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.662; 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 · 2726