Molecule card · MolClass #21588

3170

3170: 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: 21588
InChIKey: QKOSVMOEBWMQSO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)CCNC(=O)OCc2ccc(cc2)COC(=O)NCCC(=O)NCc3ccc(cc3)NC(=N)N
Standard InChI: InChI=1S/C32H40N10O6/c33-29(34)41-25-9-5-21(6-10-25)17-39-27(43)13-15-37-31(45)47-19-23-1-2-24(4-3-23)20-48-32(46)38-16-14-28(44)40-18-22-7-11-26(12-8-22)42-30(35)36/h1-12H,13-20H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H4,33,34,41)(H4,35,36,42)
Stored Murcko scaffold: O([CH]NCC[CH]NCc1ccccc1)Cc2ccc(cc2)CO[CH]NCC[CH]NCc3ccccc3

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 258.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 660.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.962; 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 · 3170