Molecule card · MolClass #22049

3657

3657: 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: 22049
InChIKey: PGJVZAVZBBJOKN-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc1csc(n1)NC(=O)c2ccc(cc2)Cl)N3CCN(CC3)CC(=O)N4CCCC4
Standard InChI: InChI=1S/C22H26ClN5O3S/c23-17-5-3-16(4-6-17)21(31)25-22-24-18(15-32-22)13-19(29)28-11-9-26(10-12-28)14-20(30)27-7-1-2-8-27/h3-6,15H,1-2,7-14H2,(H,24,25,31)
Stored Murcko scaffold: n1c(scc1C[CH]N2CCN(C[CH]N3CCCC3)CC2)N[CH]c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.993 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.333; 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 · 3657