Molecule card · MolClass #22327

3961

3961: 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: 22327
InChIKey: APMJXWYGVOBYKJ-AJQTZOPKSA-N
Canonical SMILES: O=C(CC(c1ccccc1)c2ccccc2)N5CCCC5(C(=O)NC(CC3CCNCC3)C(=O)C(=O)NCc4ccccc4)
Standard InChI: InChI=1S/C36H42N4O4/c41-33(24-30(28-13-6-2-7-14-28)29-15-8-3-9-16-29)40-22-10-17-32(40)35(43)39-31(23-26-18-20-37-21-19-26)34(42)36(44)38-25-27-11-4-1-5-12-27/h1-9,11-16,26,30-32,37H,10,17-25H2,(H,38,44)(H,39,43)/t31-,32+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH][CH]C(N[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2)CC5CCNCC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.744 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.17; 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 · 3961