Molecule card · MolClass #21699

3287

3287: 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: 21699
InChIKey: MUYFPXLYOXOTJK-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c3cccc2ccccc23)OCC4CCN(CC4)C(=N)N
Standard InChI: InChI=1S/C24H27N3O4S/c1-17-13-20(30-16-18-9-11-27(12-10-18)24(25)26)15-21(14-17)31-32(28,29)23-8-4-6-19-5-2-3-7-22(19)23/h2-8,13-15,18H,9-12,16H2,1H3,(H3,25,26)
Stored Murcko scaffold: O(Sc1cccc2ccccc12)c3cccc(OCC4CCNCC4)c3

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: 5; 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: 114.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.796; 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 · 3287