Molecule card · MolClass #22247

3879

3879: 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: 22247
InChIKey: GQEZDXGTCFMBOT-HVUWCZLESA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1cncc(c1)Br)NS(=O)(=O)Cc2ccccc2)C3(O)
Standard InChI: InChI=1S/C25H33BrN8O6S/c26-18-11-17(12-29-13-18)22(36)30-9-8-19(33-41(39,40)15-16-5-2-1-3-6-16)23(37)31-14-21(35)32-20-7-4-10-34(24(20)38)25(27)28/h1-3,5-6,11-13,19-20,24,33,38H,4,7-10,14-15H2,(H3,27,28)(H,30,36)(H,31,37)(H,32,35)/t19-,20+,24?/m1/s1
Stored Murcko scaffold: n1cccc(c1)[CH]NCCC([CH]NC[CH]NC2CNCCC2)NSCc3ccccc3

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.

1035#19524
2647#21077

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 653.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.587; 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 · 3879