Molecule card · MolClass #22276

3909

3909: 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: 22276
InChIKey: KCYDZSKXEPFPGI-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c3cccc2cnccc23)C(=O)c4nccs4
Standard InChI: InChI=1S/C24H28N8O5S2/c25-24(26)29-7-2-4-18(22(35)23-28-9-12-38-23)30-20(33)14-31-10-11-32(15-21(31)34)39(36,37)19-5-1-3-16-13-27-8-6-17(16)19/h1,3,5-6,8-9,12-13,18H,2,4,7,10-11,14-15H2,(H,30,33)(H4,25,26,29)
Stored Murcko scaffold: n1ccc2c(SN3C[CH]N(C[CH]NC[CH]c4nccs4)CC3)cccc2c1

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.608; 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 · 3909