Molecule card · MolClass #18950

437

437: 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: 18950
InChIKey: VXONTEUOQXFJJS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CN2CCN(CC2(=O))S(=O)(=O)c4cc3ccc(cc3s4)Cl
Standard InChI: InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
Stored Murcko scaffold: s1c(SN2C[CH]N(Cc3ccccc3)CC2)cc4ccccc14

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.

2830#21257

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.976 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.556; 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 · 437