Molecule card · MolClass #19970

1482

1482: 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: 19970
InChIKey: GBHRGFDZVUNZDA-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c4ccccc4(c1ccc(cc1)NC(=O)c3conc3(c2cccc(c2)C(=N)N))
Standard InChI: InChI=1S/C24H20N4O4S/c1-33(30,31)21-8-3-2-7-19(21)15-9-11-18(12-10-15)27-24(29)20-14-32-28-22(20)16-5-4-6-17(13-16)23(25)26/h2-14H,1H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold: n1occ([CH]Nc2ccc(cc2)-c3ccccc3)c1-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.

1301#19790
1481#19969
2827#21254
2852#21276
4687#23021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 147.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.562; 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 · 1482