Molecule card · MolClass #18569

50

50: 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: 18569
InChIKey: ZBVOKNNZQMOXNA-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(C)=O)C(=O)NC(C=O)CCCN=C(N)N
Standard InChI: InChI=1S/C23H36N6O4/c1-15(2)12-19(21(32)28-18(14-30)10-7-11-26-23(24)25)29-22(33)20(27-16(3)31)13-17-8-5-4-6-9-17/h4-6,8-9,14-15,18-20H,7,10-13H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)(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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.547; 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 · 50