Molecule card · MolClass #22465

4106

4106: 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: 22465
InChIKey: MPYRGEWLKUBJJE-OAQYLSRUSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CC3)C(N)=O
Standard InChI: InChI=1S/C25H33N7O5S/c26-10-7-22(33)30-19-5-2-6-20(15-19)38(36,37)31-21(14-16-3-1-4-18(13-16)23(27)28)25(35)32-11-8-17(9-12-32)24(29)34/h1-6,13,15,17,21,31H,7-12,14,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t21-/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccccc3

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.

1867#20341
1874#20348
1875#20349
2766#21194
3016#21435
3021#21440
3031#21450
3034#21453
3036#21455
3055#21474
3389#21792
3406#21807
3442#21842
3444#21844
3450#21850
3473#21872
3474#21873
3484#21883
3485#21884
3486#21885

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 222.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.738; 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 · 4106