Molecule card · MolClass #21943

3544

3544: 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: 21943
InChIKey: PNBWWTOCZSBDGF-JOCHJYFZSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)NC(=O)CCN
Standard InChI: InChI=1S/C26H35N7O6S/c1-2-39-26(36)33-13-11-32(12-14-33)25(35)22(16-18-5-3-6-19(15-18)24(28)29)31-40(37,38)21-8-4-7-20(17-21)30-23(34)9-10-27/h3-8,15,17,22,31H,2,9-14,16,27H2,1H3,(H3,28,29)(H,30,34)/t22-/m1/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccccc2)Cc3ccccc3)CC1

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.

955#19444
1857#20331
1859#20333
1862#20336
1873#20347
3044#21463
3053#21472
3428#21829
4577#22917
4690#23023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 573.666 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.1; 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 · 3544