Molecule card · MolClass #22556

4203

4203: 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: 22556
InChIKey: DZKKCXFAEARBHV-UHFFFAOYSA-N
Canonical SMILES: Oc5ccc6c(Cc1ccc(nc1)OCCN2CCCC2)c(c3ccc(cc3)OCCN4CCCC4)sc6(c5)
Standard InChI: InChI=1S/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-12-31(33-23-24)38-20-18-35-15-3-4-16-35)32(39-30(28)22-26)25-6-9-27(10-7-25)37-19-17-34-13-1-2-14-34/h5-12,22-23,36H,1-4,13-21H2
Stored Murcko scaffold: n1cc(ccc1OCCN2CCCC2)Cc3c(sc4ccccc43)-c5ccc(OCCN6CCCC6)cc5

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: 4; 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: 86.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.69; 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 · 4203