Molecule card · MolClass #19497

1008

1008: 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: 19497
InChIKey: GXNRIDUWWWZVPL-UHFFFAOYSA-N
Canonical SMILES: CCCS(=O)(=O)NC3=CC=C(C)N(CC(=O)NC1CCc2nc(N)sc2(C1))C3(=O)
Standard InChI: InChI=1S/C18H25N5O4S2/c1-3-8-29(26,27)22-14-6-4-11(2)23(17(14)25)10-16(24)20-12-5-7-13-15(9-12)28-18(19)21-13/h4,6,12,22H,3,5,7-10H2,1-2H3,(H2,19,21)(H,20,24)
Stored Murcko scaffold: n1csc2c1CCC(N[CH]CN3[CH]C=CC=C3)C2

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.

2489#20930

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.063; 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 · 1008