Molecule card · MolClass #20190

1716

1716: 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: 20190
InChIKey: XQGUFFSRHKRUOB-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2c(c1)c(cs2)C(Cc3ccccc3)C(=O)Nc4ccc(cc4)n6cnc5ccccc56
Standard InChI: InChI=1S/C31H25N5OS/c32-30(33)21-10-15-29-24(17-21)26(18-38-29)25(16-20-6-2-1-3-7-20)31(37)35-22-11-13-23(14-12-22)36-19-34-27-8-4-5-9-28(27)36/h1-15,17-19,25H,16H2,(H3,32,33)(H,35,37)
Stored Murcko scaffold: n1cn(-c2ccc(cc2)N[CH]C(c3csc4ccccc43)Cc5ccccc5)c6ccccc16

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.

2926#21345

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.969; 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 · 1716