Molecule card · MolClass #21090

2660

2660: 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: 21090
InChIKey: UUIKNXMLKCXFFZ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc4c(c1)ncn4(CC(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C22H20N6O3S/c23-22(24)15-7-10-19-18(11-15)26-13-28(19)12-21(29)27-16-8-5-14(6-9-16)17-3-1-2-4-20(17)32(25,30)31/h1-11,13H,12H2,(H3,23,24)(H,27,29)(H2,25,30,31)
Stored Murcko scaffold: n1cn(c2ccccc12)C[CH]Nc3ccc(cc3)-c4ccccc4

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.

1336#19825
4683#23017
5008#23325

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.368; 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 · 2660