Molecule card · MolClass #19586

1097

1097: 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: 19586
InChIKey: MZXKQJSAWMHEEA-UHFFFAOYSA-N
Canonical SMILES: NCc1cccc(c1)n4nnnc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C21H19N7O3S/c22-13-14-4-3-5-17(12-14)28-20(25-26-27-28)21(29)24-16-10-8-15(9-11-16)18-6-1-2-7-19(18)32(23,30)31/h1-12H,13,22H2,(H,24,29)(H2,23,30,31)
Stored Murcko scaffold: n1nc([CH]Nc2ccc(cc2)-c3ccccc3)n(n1)-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.

1099#19588
1142#19631
1485#19973
4339#22689
4659#22993

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.281; 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 · 1097