Molecule card · MolClass #19139

629

629: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19139
InChIKey: CWJKCEXIFVPVMG-FTJBHMTQSA-N
Canonical SMILES: CN(CC(=O)NC(CC1CCCCC1)C(=O)C(=O)NCc2ccc3OCOc3(c2))C(=O)C(CCN=C(N)N)NS(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C33H45N7O8S/c1-40(32(44)25(14-15-36-33(34)35)39-49(45,46)20-23-10-6-3-7-11-23)19-29(41)38-26(16-22-8-4-2-5-9-22)30(42)31(43)37-18-24-12-13-27-28(17-24)48-21-47-27/h3,6-7,10-13,17,22,25-26,39H,2,4-5,8-9,14-16,18-21H2,1H3,(H,37,43)(H,38,41)(H4,34,35,36)/t25-,26+/m1/s1
Stored Murcko scaffold: [N]([CH]CNSCc1ccccc1)C[CH]NC([CH][CH]NCc2ccc3OCOc3c2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 232.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 699.82 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.109; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 629