Molecule card · MolClass #21832

3431

3431: 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: 21832
InChIKey: ZUYOUPIMWZZNEX-RBUKOAKNSA-N
Canonical SMILES: CS(=O)(=O)NC(C1CCCCC1)C(=O)N3CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C22H33N5O4S/c1-32(30,31)26-19(16-6-3-2-4-7-16)22(29)27-13-5-8-18(27)21(28)25-14-15-9-11-17(12-10-15)20(23)24/h9-12,16,18-19,26H,2-8,13-14H2,1H3,(H3,23,24)(H,25,28)/t18-,19+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCCC3)CCC2

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.

323#18837
325#18839
823#19330
963#19452
1011#19500
2535#20972
2598#21030
2935#21354
3414#21815
3729#22115
3730#22116
3733#22119
3734#22120
3857#22229
3997#22362
4842#23168
4973#23293

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.381; 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 · 3431