Molecule card · MolClass #22595

4243

4243: 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: 22595
InChIKey: XEEMSMVEWYEKLY-VOQZNFBZSA-N
Canonical SMILES: CC3CCN(C(=O)C(CO)NS(=O)(=O)c1ccc2ccccc2(c1))C(C3)C(=O)NCCCCN=C(N)N
Standard InChI: InChI=1S/C25H36N6O5S/c1-17-10-13-31(22(14-17)23(33)28-11-4-5-12-29-25(26)27)24(34)21(16-32)30-37(35,36)20-9-8-18-6-2-3-7-19(18)15-20/h2-3,6-9,15,17,21-22,30,32H,4-5,10-14,16H2,1H3,(H,28,33)(H4,26,27,29)/t17-,21+,22-/m1/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2ccc3ccccc3c2

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.

1249#19738
1253#19742
3895#22262
4868#23193

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; 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: 188.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.154; 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 · 4243