Molecule card · MolClass #20840

2392

2392: 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: 20840
InChIKey: BZPIZVOKDDPKBO-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC2(CC(C)C)(C(=O)N3CC(C)=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O)N3(C2(=O)))
Standard InChI: InChI=1S/C33H48N6O6/c1-20(2)17-33(18-21(3)4)31(44)38-19-22(5)16-26(39(38)32(33)45)29(42)37-25(8-6-7-14-34)27(40)30(43)36-15-13-23-9-11-24(12-10-23)28(35)41/h9-12,16,20-21,25-26H,6-8,13-15,17-19,34H2,1-5H3,(H2,35,41)(H,36,43)(H,37,42)
Stored Murcko scaffold: c1ccc(cc1)CCN[CH][CH]CN[CH]C2C=CCN3[CH]C[CH]N32

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.

2366#20814
2386#20834

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 185 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.772 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.133; 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 · 2392