Molecule card · MolClass #19444

955

955: 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: 19444
InChIKey: ISJSHQTWOHGCMM-NDEPHWFRSA-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/C32H47N5O5S/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/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/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.

1857#20331
1859#20333
1862#20336
1873#20347
3044#21463
3053#21472
3428#21829
3544#21943
4577#22917
4690#23023

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: 154.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 613.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.585; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 955