Molecule card · MolClass #18570

51

51: 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: 18570
InChIKey: WBCDJYUJONNYJF-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C=O)CCCN=C(N)N
Standard InChI: InChI=1S/C23H36N6O5/c1-14(2)11-19(27-15(3)31)22(34)29-20(12-16-6-8-18(32)9-7-16)21(33)28-17(13-30)5-4-10-26-23(24)25/h6-9,13-14,17,19-20,32H,4-5,10-12H2,1-3H3,(H,27,31)(H,28,33)(H,29,34)(H4,24,25,26)
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 189 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.141; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 51