Molecule card · MolClass #19636

1147

1147: 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: 19636
InChIKey: ZGSQQUUFGWQGEL-RPBOFIJWSA-N
Canonical SMILES: O=C(NCc1cccnc1)C4CCCN4(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C27H28Cl2N4O4S/c28-22-11-10-20(14-23(22)29)15-24(32-38(36,37)18-19-6-2-1-3-7-19)27(35)33-13-5-9-25(33)26(34)31-17-21-8-4-12-30-16-21/h1-4,6-8,10-12,14,16,24-25,32H,5,9,13,15,17-18H2,(H,31,34)/t24-,25+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]C(NSCc3ccccc3)Cc4ccccc4)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.

1104#19593
2714#21142

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.631; 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 · 1147