Molecule card · MolClass #22246

3877

3877: 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: 22246
InChIKey: KWWMUYWJDSLOAW-OLOOMHLZSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)C(O)c3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,34H,4,7-10,13-14H2,(H,30,36)(H4,26,27,29)/t16-,17?,18-,20-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]Cc4ccccc4)CC3CC2

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.

2543#20977

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 210.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.696; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3877