Molecule card · MolClass #22790

4445

4445: 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: 22790
InChIKey: CFLPGOJWIRXDHQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)OCCN(c3ccncc3)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C25H29N3O5S/c1-19-8-10-23(11-9-19)34(30,31)27-20-6-5-7-22(18-20)32-17-16-28(21-12-14-26-15-13-21)24(29)33-25(2,3)4/h5-15,18,27H,16-17H2,1-4H3
Stored Murcko scaffold: n1ccc([N]CCOc2cccc(c2)NSc3ccccc3)cc1

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.

2160#20624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.494; 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 · 4445