Molecule card · MolClass #22664

4313

4313: 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: 22664
InChIKey: PTHCOPQADBAWPG-LJAQVGFWSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(Cc2ccc(CN)cc2)NS(=O)(=O)c3ccc4cc5ccccc5(cc4(c3))
Standard InChI: InChI=1S/C30H33N3O3S/c1-33(27-8-4-5-9-27)30(34)29(16-21-10-12-22(20-31)13-11-21)32-37(35,36)28-15-14-25-17-23-6-2-3-7-24(23)18-26(25)19-28/h2-3,6-7,10-15,17-19,27,29,32H,4-5,8-9,16,20,31H2,1H3/t29-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2cc3ccccc3cc2c1)Cc4ccccc4)C5CCCC5

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.

2102#20569

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.069; 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 · 4313