Molecule card · MolClass #20373

1902

1902: 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: 20373
InChIKey: RLDZHJFLIIOAIL-FKBYEOEOSA-N
Canonical SMILES: CC(C)CC(NC(=O)NCc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2
Standard InChI: InChI=1S/C28H42N8O4S/c1-17(2)15-21(35-28(40)33-16-19-9-6-5-7-10-19)24(38)36-22(18(3)4)25(39)34-20(11-8-12-32-27(29)30)23(37)26-31-13-14-41-26/h5-7,9-10,13-14,17-18,20-22H,8,11-12,15-16H2,1-4H3,(H,34,39)(H,36,38)(H4,29,30,32)(H2,33,35,40)/t20-,21-,22-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]CN[CH]NCc2ccccc2

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.

866#19371
1037#19526
1899#20370
2054#20522
2069#20537
2071#20539
4053#22413
4703#23036

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.751 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.538; 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 · 1902