Molecule card · MolClass #23023

4690

4690: 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: 23023
InChIKey: AJKIEWKQNYUUAZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(N)N)NS(=O)(=O)c3c(cc(cc3(C(C)C))C(C)C)C(C)C
Standard InChI: InChI=1S/C32H49N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,30,35H,8,12-15,17,33-34H2,1-7H3
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
3544#21943
4577#22917

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 615.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.561; 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 · 4690