Molecule card · MolClass #22162

3787

3787: 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: 22162
InChIKey: QIYDCJKXWOAXKG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)S(=O)(=O)Cc3ccccn3)C4(=O)
Standard InChI: InChI=1S/C23H30N6O3S/c24-22(25)18-6-5-8-21(16-18)29-13-4-3-12-28(23(29)30)20-9-14-27(15-10-20)33(31,32)17-19-7-1-2-11-26-19/h1-2,5-8,11,16,20H,3-4,9-10,12-15,17H2,(H3,24,25)
Stored Murcko scaffold: n1ccccc1CSN2CCC(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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.588; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3787