Molecule card · MolClass #22223

3851

3851: 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: 22223
InChIKey: LAERJHXEXPFRGS-KEKPXRHTSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(CCc2ccccc2))C(=O)c4nccs4)C5
Standard InChI: InChI=1S/C35H43N7O4S/c36-35(37)41-19-8-14-27(22-41)21-28(32(45)33-38-17-20-47-33)39-30(43)23-42-29(16-15-26-11-5-2-6-12-26)34(46)40(24-31(42)44)18-7-13-25-9-3-1-4-10-25/h1-6,9-12,17,20,27-29H,7-8,13-16,18-19,21-24H2,(H3,36,37)(H,39,43)/t27?,28-,29-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2CCc3ccccc3)CCCc4ccccc4)CC5CNCCC5

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 657.828 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.41; 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 · 3851