Molecule card · MolClass #22438

4079

4079: 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: 22438
InChIKey: VNBAVMHWKPMKEO-ZDUSSCGKSA-N
Canonical SMILES: NC(=N)c1ccc(N)c(c1)CN4CCC(NS(=O)(=O)c3cc2nc(ccc2s3)Cl)C4(=O)
Standard InChI: InChI=1S/C19H19ClN6O3S2/c20-16-4-3-15-14(24-16)8-17(30-15)31(28,29)25-13-5-6-26(19(13)27)9-11-7-10(18(22)23)1-2-12(11)21/h1-4,7-8,13,25H,5-6,9,21H2,(H3,22,23)/t13-/m0/s1
Stored Murcko scaffold: n1cccc2sc(SNC3[CH]N(Cc4ccccc4)CC3)cc12

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.

748#19257
753#19262
804#19311
2609#21040
4221#22573
4725#23057

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.978 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.316; 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 · 4079