Molecule card · MolClass #20341

1867

1867: 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: 20341
InChIKey: IUZFOKCCMJNLLQ-QHCPKHFHSA-N
Canonical SMILES: NCCC(=O)Nc1ccc(cc1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCN)CC3
Standard InChI: InChI=1S/C26H37N7O4S/c27-12-8-18-10-14-33(15-11-18)26(35)23(17-19-2-1-3-20(16-19)25(29)30)32-38(36,37)22-6-4-21(5-7-22)31-24(34)9-13-28/h1-7,16,18,23,32H,8-15,17,27-28H2,(H3,29,30)(H,31,34)/t23-/m0/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.

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
3487#21886

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.684 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.394; 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 · 1867