Molecule card · MolClass #21766

3361

3361: 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: 21766
InChIKey: TYBPIMZYFLVGGN-TUNPWDSISA-N
Canonical SMILES: CS(=O)(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCC2CCC(N)CC2)
Standard InChI: InChI=1S/C22H34N4O4S/c1-31(29,30)25-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)24-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,25H,5,8-15,23H2,1H3,(H,24,27)/t17?,18?,19-,20+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[CH]NCC3CCCCC3

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.

2642#21072
3382#21785
3398#21800
3792#22167
4515#22857

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 129.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.199; 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 · 3361