Molecule card · MolClass #22210

3837

3837: 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: 22210
InChIKey: UZKFYODKGAMFFC-SGNDLWITSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CC(CN2(C(=O)CCc1ccccc1))OCc3ccccc3)C(=O)CCl
Standard InChI: InChI=1S/C28H36ClN5O4/c29-17-25(35)23(12-7-15-32-28(30)31)33-27(37)24-16-22(38-19-21-10-5-2-6-11-21)18-34(24)26(36)14-13-20-8-3-1-4-9-20/h1-6,8-11,22-24H,7,12-19H2,(H,33,37)(H4,30,31,32)/t22-,23+,24+/m1/s1
Stored Murcko scaffold: O(Cc1ccccc1)C2CN([CH]CCc3ccccc3)CC2

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.

601#19111
617#19127

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.071 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.84; 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 · 3837