Molecule card · MolClass #19341

834

834: 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: 19341
InChIKey: CKPLPYKNMZXMFH-NDEPHWFRSA-N
Canonical SMILES: Nc1nccc2ccc(cc12)C(=O)N5Cc6ccccc6(CC5(C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O))
Standard InChI: InChI=1S/C32H27N5O4S/c33-30-27-17-23(10-9-21(27)15-16-35-30)32(39)37-19-24-6-2-1-5-22(24)18-28(37)31(38)36-25-13-11-20(12-14-25)26-7-3-4-8-29(26)42(34,40)41/h1-17,28H,18-19H2,(H2,33,35)(H,36,38)(H2,34,40,41)/t28-/m0/s1
Stored Murcko scaffold: n1ccc2ccc(cc2c1)[CH]N3Cc4ccccc4CC3[CH]Nc5ccc(cc5)-c6ccccc6

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.29; 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 · 834