Molecule card · MolClass #19595

1106

1106: 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: 19595
InChIKey: LBEXHCKGJPWZCK-TWJUONSBSA-N
Canonical SMILES: CC(=O)N1CCN(CC1)CC(Cc2ccccc2)Nc3ccncc3S(=O)(=O)NC(Cc4ccc(N)cc4)C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C36H48FN7O4S/c1-27(45)43-21-19-42(20-22-43)26-32(23-29-5-3-2-4-6-29)40-33-12-16-39-25-35(33)49(47,48)41-34(24-30-7-9-31(38)10-8-30)36(46)44-17-13-28(11-15-37)14-18-44/h2-10,12,16,25,28,32,34,41H,11,13-15,17-24,26,38H2,1H3,(H,39,40)/t32-,34-/m0/s1
Stored Murcko scaffold: n1ccc(NC(Cc2ccccc2)CN3CC[N]CC3)c(SNC([CH]N4CCCCC4)Cc5ccccc5)c1

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 693.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.505; 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 · 1106