Molecule card · MolClass #22368

4005

4005: 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: 22368
InChIKey: IPTDWSONQGTYHA-INIZCTEOSA-N
Canonical SMILES: COc1nccc(n1)c2ccc(s2)S(=O)(=O)NC4CCN(Cc3cccc(c3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C21H22N6O4S2/c1-31-21-24-9-7-15(25-21)17-5-6-18(32-17)33(29,30)26-16-8-10-27(20(16)28)12-13-3-2-4-14(11-13)19(22)23/h2-7,9,11,16,26H,8,10,12H2,1H3,(H3,22,23)/t16-/m0/s1
Stored Murcko scaffold: n1cnc(cc1)-c2sc(SNC3[CH]N(Cc4ccccc4)CC3)cc2

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 187.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.251; 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 · 4005