Molecule card · MolClass #19262

753

753: 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: 19262
InChIKey: VWOKJHQJMHGXMV-ZDUSSCGKSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c3cc2nc(ccc2s3)Cl)C4(=O)
Standard InChI: InChI=1S/C19H18ClN5O3S2/c20-16-5-4-15-14(23-16)9-17(29-15)30(27,28)24-13-6-7-25(19(13)26)10-11-2-1-3-12(8-11)18(21)22/h1-5,8-9,13,24H,6-7,10H2,(H3,21,22)/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
804#19311
2609#21040
4079#22438
4221#22573
4725#23057

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.964 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.133; 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 · 753