Molecule card · MolClass #21850

3450

3450: 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: 21850
InChIKey: WLGUYBBQGLSJOT-DEOSSOPVSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2ccc(CN)cc2)C(=O)N3CCC(CCN)CC3
Standard InChI: InChI=1S/C26H38N6O4S/c27-12-8-19-10-14-32(15-11-19)26(34)24(16-20-4-6-21(18-29)7-5-20)31-37(35,36)23-3-1-2-22(17-23)30-25(33)9-13-28/h1-7,17,19,24,31H,8-16,18,27-29H2,(H,30,33)/t24-/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.

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
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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.685 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.094; 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 · 3450