Molecule card · MolClass #19891

1402

1402: 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: 19891
InChIKey: UZUKECUQJIATAU-FGTMMUONSA-N
Canonical SMILES: CC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)c2nccs2
Standard InChI: InChI=1S/C23H33N7O3S/c1-14(2)18(30-20(32)16(24)13-15-7-4-3-5-8-15)21(33)29-17(9-6-10-28-23(25)26)19(31)22-27-11-12-34-22/h3-5,7-8,11-12,14,16-18H,6,9-10,13,24H2,1-2H3,(H,29,33)(H,30,32)(H4,25,26,28)/t16-,17+,18-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]CCc2ccccc2

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.

3070#21489

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 206.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.261; 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 · 1402