Molecule card · MolClass #19790

1301

1301: 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: 19790
InChIKey: LPYBKEFBMJIVEB-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)c4nocc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
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.

1481#19969
1482#19970
2827#21254
2852#21276
4687#23021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 173.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.5; 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 · 1301