Molecule card · MolClass #18793

278

278: 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: 18793
InChIKey: LWJIZXMIKKRPQT-UHFFFAOYSA-N
Canonical SMILES: Cc4csc(CC(NS(=O)(=O)c2cccc1CC(C)(C)CNc12)C(=O)N3CCC(CCO)CC3)n4
Standard InChI: InChI=1S/C25H36N4O4S2/c1-17-15-34-22(27-17)13-20(24(31)29-10-7-18(8-11-29)9-12-30)28-35(32,33)21-6-4-5-19-14-25(2,3)16-26-23(19)21/h4-6,15,18,20,26,28,30H,7-14,16H2,1-3H3
Stored Murcko scaffold: n1ccsc1CC([CH]N2CCCCC2)NSc3cccc4c3NCCC4

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.

283#18798

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.698; 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 · 278