Molecule card · MolClass #19973

1485

1485: 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: 19973
InChIKey: RDSVRCGNSLPORJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)n4nnnc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)
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.

1097#19586
1099#19588
1142#19631
4339#22689
4659#22993

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 191.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.769; 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 · 1485