Molecule card · MolClass #22161

3786

3786: 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: 22161
InChIKey: RJXKXLGVXKMMQF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)S(=O)(=O)c3cccc(N)c3)C4(=O)
Standard InChI: InChI=1S/C23H30N6O3S/c24-18-6-4-8-21(16-18)33(31,32)27-13-9-19(10-14-27)28-11-1-2-12-29(23(28)30)20-7-3-5-17(15-20)22(25)26/h3-8,15-16,19H,1-2,9-14,24H2,(H3,25,26)
Stored Murcko scaffold: S(c1ccccc1)N2CCC(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.

876#19379
3783#22158
4766#23094

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.942; 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 · 3786