Molecule card · MolClass #21873

3474

3474: 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: 21873
InChIKey: DFJXDNJQGLNAPO-FGZHOGPDSA-N
Canonical SMILES: COC(=O)C3CCCCN3(C(=O)C(Cc1cccc(c1)C(=N)N)NS(=O)(=O)c2cccc(c2)NC(=O)CCN)
Standard InChI: InChI=1S/C26H34N6O6S/c1-38-26(35)22-10-2-3-13-32(22)25(34)21(15-17-6-4-7-18(14-17)24(28)29)31-39(36,37)20-9-5-8-19(16-20)30-23(33)11-12-27/h4-9,14,16,21-22,31H,2-3,10-13,15,27H2,1H3,(H3,28,29)(H,30,33)/t21-,22-/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
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: 12; 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: 206.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.744; 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 · 3474