Molecule card · MolClass #18591

42

42: 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: 18591
InChIKey: BUJXACBHQZAJFM-SKCDSABHSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(Cc2ccc(cc2)C(N)NN)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C27H34N6O5S/c1-2-38-27(35)33-15-13-32(14-16-33)26(34)24(17-19-7-9-21(10-8-19)25(28)30-29)31-39(36,37)23-12-11-20-5-3-4-6-22(20)18-23/h3-12,18,24-25,30-31H,2,13-17,28-29H2,1H3/t24-,25?/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccc3ccccc3c2)Cc4ccccc4)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.

936#19425
941#19430
947#19436
949#19438
2044#20514
2529#20968
2548#20981
2557#20990
2558#20991
3253#21667
4096#22455
4500#22842
4578#22918
4977#23297
4983#23302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.81; 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 · 42