Molecule card · MolClass #22389

4028

4028: 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: 22389
InChIKey: OCCWKTJASUENNR-FQEVSTJZSA-N
Canonical SMILES: Cc3nc(N)ccc3(CC(=O)CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))
Standard InChI: InChI=1S/C22H28N4O4S/c1-16-18(10-11-21(23)24-16)13-19(27)14-26-12-6-5-9-20(22(26)28)25-31(29,30)15-17-7-3-2-4-8-17/h2-4,7-8,10-11,20,25H,5-6,9,12-15H2,1H3,(H2,23,24)/t20-/m0/s1
Stored Murcko scaffold: n1cccc(c1)C[CH]CN2[CH]C(NSCc3ccccc3)CCCC2

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: 8; 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: 130.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.723; 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 · 4028