Molecule card · MolClass #19416

925

925: 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: 19416
InChIKey: WDNGKOMGWMGLJU-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)S(=O)(=O)c3cccs3)C4(=O)
Standard InChI: InChI=1S/C21H27N5O3S2/c22-20(23)16-5-3-6-18(15-16)26-11-2-1-10-25(21(26)27)17-8-12-24(13-9-17)31(28,29)19-7-4-14-30-19/h3-7,14-15,17H,1-2,8-13H2,(H3,22,23)
Stored Murcko scaffold: s1cccc1SN2CCC(N3[CH]N(c4ccccc4)CCCC3)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.821; 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 · 925