Molecule card · MolClass #22567

4215

4215: 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: 22567
InChIKey: KIRQVCXFBXDMRQ-UHFFFAOYSA-N
Canonical SMILES: COc1cc(C)c(c(C)c1(C))S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)S(C)(=O)=O
Standard InChI: InChI=1S/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)c3ccccc3

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.

926#19417
2532#20969
3245#21659
3494#21893
4280#22632
4281#22633

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.708 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.596; 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 · 4215