Molecule card · MolClass #19980

1493

1493: 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: 19980
InChIKey: ZCJLCJMVJJVEQE-SFHVURJKSA-N
Canonical SMILES: NC(=N)c4ccc(CC(=O)CN3CCCCC(NS(=O)(=O)c1ccc2OCCc2(c1))C3(=O))s4
Standard InChI: InChI=1S/C22H26N4O5S2/c23-21(24)20-7-4-16(32-20)12-15(27)13-26-9-2-1-3-18(22(26)28)25-33(29,30)17-5-6-19-14(11-17)8-10-31-19/h4-7,11,18,25H,1-3,8-10,12-13H2,(H3,23,24)/t18-/m0/s1
Stored Murcko scaffold: O1c2ccc(SNC3[CH]N(C[CH]Cc4sccc4)CCCC3)cc2CC1

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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.815; 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 · 1493