Molecule card · MolClass #22012

3619

3619: 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: 22012
InChIKey: NWKFECHBBBUROX-CUBQBAPOSA-N
Canonical SMILES: CCOC(=O)CN(Cc1ccccc1)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C32H40N6O6S/c1-2-44-30(40)22-38(20-23-9-4-3-5-10-23)31(41)28(18-29(39)35-19-24-11-8-16-37(21-24)32(33)34)36-45(42,43)27-15-14-25-12-6-7-13-26(25)17-27/h3-7,9-10,12-15,17,24,28,36H,2,8,11,16,18-22H2,1H3,(H3,33,34)(H,35,39)/t24-,28-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)C[CH]NCC3CNCCC3)Cc4ccccc4

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.

2727#21155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 636.764 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.748; 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 · 3619