Molecule card · MolClass #19862

1373

1373: 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: 19862
InChIKey: AAQGLVFLWHWSKW-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(N)N)C(=O)N3CCN(CC3)C(=O)OCc4ccccc4
Standard InChI: InChI=1S/C37H51N5O5S/c1-24(2)30-21-31(25(3)4)34(32(22-30)26(5)6)48(45,46)40-33(20-28-13-10-14-29(19-28)35(38)39)36(43)41-15-17-42(18-16-41)37(44)47-23-27-11-8-7-9-12-27/h7-14,19,21-22,24-26,33,35,40H,15-18,20,23,38-39H2,1-6H3
Stored Murcko scaffold: O([CH]N1CCN([CH]C(NSc2ccccc2)Cc3ccccc3)CC1)Cc4ccccc4

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.

3538#21937

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 156.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 677.899 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.848; 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 · 1373