Molecule card · MolClass #22721

4372

4372: 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: 22721
InChIKey: UIEFTXMHYNHGEZ-GOSISDBHSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CNC(=O)C(CO)NS(=O)(=O)CCc2ccccc2
Standard InChI: InChI=1S/C21H27N5O5S/c22-20(23)17-8-6-16(7-9-17)12-24-19(28)13-25-21(29)18(14-27)26-32(30,31)11-10-15-4-2-1-3-5-15/h1-9,18,26-27H,10-14H2,(H3,22,23)(H,24,28)(H,25,29)/t18-/m1/s1
Stored Murcko scaffold: S(NC[CH]NC[CH]NCc1ccccc1)CCc2ccccc2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.279; 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 · 4372