Molecule card · MolClass #21164

2736

2736: 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: 21164
InChIKey: MREBMJAXNFLJHN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(NC(=O)CNS(=O)(=O)c2ccc(cc2)C(=N)N)C(=O)O
Standard InChI: InChI=1S/C19H22N6O5S/c20-17(21)12-3-1-11(2-4-12)9-15(19(27)28)25-16(26)10-24-31(29,30)14-7-5-13(6-8-14)18(22)23/h1-8,15,24H,9-10H2,(H3,20,21)(H3,22,23)(H,25,26)(H,27,28)
Stored Murcko scaffold: S(NC[CH]NCCc1ccccc1)c2ccccc2

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.

1229#19718
1242#19731
1247#19736
1248#19737
1250#19739
1252#19741
1264#19753
3277#21690
4013#22374
4881#23205

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.55; 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 · 2736