Molecule card · MolClass #20161

1687

1687: 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: 20161
InChIKey: UHQRESAJKPGOHF-NXCFDTQHSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N5CCCC5(C(=O)NC(Cc2ccccc2)C(=O)c4nc3ccccc3s4)
Standard InChI: InChI=1S/C31H32N4O3S/c1-32-25(20-22-13-6-3-7-14-22)31(38)35-18-10-16-26(35)29(37)33-24(19-21-11-4-2-5-12-21)28(36)30-34-23-15-8-9-17-27(23)39-30/h2-9,11-15,17,24-26,32H,10,16,18-20H2,1H3,(H,33,37)/t24-,25+,26-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]C3N([CH]CCc4ccccc4)CCC3)Cc5ccccc5

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.

1693#20167
2949#21368
2957#21376

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.764; 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 · 1687