Molecule card · MolClass #21668

3254

3254: 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: 21668
InChIKey: JWYDZQNRHQHLJX-LLFJQJLDSA-N
Canonical SMILES: CNC(=O)C(=O)C(NC(=O)C2CCC1CN(CC(=O)N12)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4
Standard InChI: InChI=1S/C25H35N5O6S/c1-27-25(34)23(32)22(17-7-9-18(26)10-8-17)28-24(33)20-12-11-19-13-29(14-21(31)30(19)20)37(35,36)15-16-5-3-2-4-6-16/h2-6,17-20,22H,7-15,26H2,1H3,(H,27,34)(H,28,33)/t17?,18?,19-,20-,22-/m0/s1
Stored Murcko scaffold: S(N1C[CH]N2C([CH]NCC3CCCCC3)CCC2C1)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.

954#19443
983#19472
2514#20955
2574#21007
2588#21020
3991#22356
4967#23287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.332; 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 · 3254