Molecule card · MolClass #19524

1035

1035: 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: 19524
InChIKey: XCCIGJJQGVKTIO-HVUWCZLESA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1cccnc1)NS(=O)(=O)Cc2ccccc2)C3(O)
Standard InChI: InChI=1S/C25H34N8O6S/c26-25(27)33-13-5-9-20(24(33)37)31-21(34)15-30-23(36)19(10-12-29-22(35)18-8-4-11-28-14-18)32-40(38,39)16-17-6-2-1-3-7-17/h1-4,6-8,11,14,19-20,24,32,37H,5,9-10,12-13,15-16H2,(H3,26,27)(H,29,35)(H,30,36)(H,31,34)/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.

2647#21077
3879#22247

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: 574.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.789; 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 · 1035