Molecule card · MolClass #22936

4596

4596: 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: 22936
InChIKey: ACMJIXLWVGKLLJ-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=3CC(CNS(=O)(=O)c2ccsc2)(ON=3)C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C26H23ClN6O6S3/c27-20-7-5-16(11-21(20)28)22-12-26(39-33-22,15-31-42(37,38)18-9-10-40-14-18)25(34)32-24-8-6-17(13-30-24)19-3-1-2-4-23(19)41(29,35)36/h1-11,13-14,31H,12,15,28H2,(H2,29,35,36)(H,30,32,34)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(cc2)-c3ccccc3)(CNSc4cscc4)CC1c5ccccc5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 240.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 647.15 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.618; 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 · 4596