Molecule card · MolClass #23212

4888

4888: 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: 23212
InChIKey: JIJKJXKLEUTUHU-CDZUIXILSA-N
Canonical SMILES: CCC1CCN(CC1)C(=O)C(Cc2ccc(N)cc2)NS(=O)(=O)c5cnccc5(NC(Cc3ccccc3)CN4CCOCC4)
Standard InChI: InChI=1S/C34H46N6O4S/c1-2-26-13-16-40(17-14-26)34(41)32(23-28-8-10-29(35)11-9-28)38-45(42,43)33-24-36-15-12-31(33)37-30(22-27-6-4-3-5-7-27)25-39-18-20-44-21-19-39/h3-12,15,24,26,30,32,38H,2,13-14,16-23,25,35H2,1H3,(H,36,37)/t30-,32-/m0/s1
Stored Murcko scaffold: n1ccc(NC(Cc2ccccc2)CN3CCOCC3)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.

1044#19533

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 634.834 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.89; 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 · 4888