Molecule card · MolClass #22280

3913

3913: 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: 22280
InChIKey: FIMQWVGQCTVGKN-WKILWMFISA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2Cl)OCC3CCC(CC3)C(=N)N
Standard InChI: InChI=1S/C21H25ClN2O4S/c1-14-10-17(27-13-15-6-8-16(9-7-15)21(23)24)12-18(11-14)28-29(25,26)20-5-3-2-4-19(20)22/h2-5,10-12,15-16H,6-9,13H2,1H3,(H3,23,24)/t15-,16-
Stored Murcko scaffold: O(Sc1ccccc1)c2cccc(OCC3CCCCC3)c2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.954 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.983; 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 · 3913