Molecule card · MolClass #21599

3182

3182: 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: 21599
InChIKey: IAGAHCDOJFPPDY-HOFKKMOUSA-N
Canonical SMILES: OCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(C(=O)N3CCC(CCF)CC3)c4ccccn4
Standard InChI: InChI=1S/C28H34FN5O4S/c29-13-9-21-11-16-34(17-12-21)28(36)27(25-8-4-5-14-31-25)33-39(37,38)26-19-30-15-10-24(26)32-23(20-35)18-22-6-2-1-3-7-22/h1-8,10,14-15,19,21,23,27,33,35H,9,11-13,16-18,20H2,(H,30,32)/t23-,27-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)c4ncccc4)c1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.666 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.769; 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 · 3182