Molecule card · MolClass #22085

3698

3698: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22085
InChIKey: DLWZHBAKINZMIF-WNZJUFNWSA-N
Canonical SMILES: COC(COS(=O)(=O)[O-])C(=O)NC(C(=O)N2C(CC1CC(O)C(O)CC12)C(=O)NCCC3=CC[N+](C3)=C(N)N)C(C(C)C)Cl
Standard InChI: InChI=1S/C26H43ClN6O10S/c1-13(2)21(27)22(31-24(37)20(42-3)12-43-44(39,40)41)25(38)33-16-10-19(35)18(34)9-15(16)8-17(33)23(36)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-35H,4,6-12H2,1-3H3,(H6,28,29,30,31,36,37,39,40,41)/t15-,16+,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
4109#22468
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: 667.174 g/mol; CDK 2.12 · 2026-08-19
XLogP: -4.015; 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 · 3698