Molecule card · MolClass #22988

4654

4654: 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: 22988
InChIKey: GUMYXHIUQUSDIR-PKTZIBPZSA-N
Canonical SMILES: Nc4cc(CNC(=O)C3CCCN3(C(=O)C(Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)Cc2ccccc2))cs4
Standard InChI: InChI=1S/C26H28Cl2N4O4S2/c27-20-9-8-18(11-21(20)28)12-22(31-38(35,36)16-17-5-2-1-3-6-17)26(34)32-10-4-7-23(32)25(33)30-14-19-13-24(29)37-15-19/h1-3,5-6,8-9,11,13,15,22-23,31H,4,7,10,12,14,16,29H2,(H,30,33)/t22-,23+/m1/s1
Stored Murcko scaffold: s1ccc(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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.45; 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 · 4654