Molecule card · MolClass #20106

1632

1632: 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: 20106
InChIKey: IEUYOUGDJWEGKK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC(Cc3ccc4ccnc(N)c4(c3))C(=O)N5CCC(C)CC5
Standard InChI: InChI=1S/C29H32N4O4S/c1-19-10-13-33(14-11-19)29(34)27(16-20-3-4-22-9-12-31-28(30)26(22)15-20)32-38(35,36)25-8-6-21-5-7-24(37-2)17-23(21)18-25/h3-9,12,15,17-19,27,32H,10-11,13-14,16H2,1-2H3,(H2,30,31)
Stored Murcko scaffold: n1ccc2ccc(cc2c1)CC([CH]N3CCCCC3)NSc4ccc5ccccc5c4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 123 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.634; 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 · 1632