Molecule card · MolClass #22468

4109

4109: 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: 22468
InChIKey: FJKGWCOVORXKMM-FAWMDMTCSA-N
Canonical SMILES: COC(COS(=O)(=O)[O-])C(=O)NC(CC(C)C)C(=O)N2C(CC1CC(O)C(O)CC12)C(=O)NCCC3=CC[N+](C3)=C(N)N
Standard InChI: InChI=1S/C26H44N6O10S/c1-14(2)8-17(30-24(36)22(41-3)13-42-43(38,39)40)25(37)32-18-11-21(34)20(33)10-16(18)9-19(32)23(35)29-6-4-15-5-7-31(12-15)26(27)28/h5,14,16-22,33-34H,4,6-13H2,1-3H3,(H6,27,28,29,30,35,36,38,39,40)/t16-,17-,18+,19+,20+,21+,22-/m1/s1
Stored Murcko scaffold: [N]1C([CH]NCCC2=CC[NH+]C2)CC3CCCCC13

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.

3525#21924
3698#22085
5062#23378

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 258.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 632.729 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.874; 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 · 4109