Molecule card · MolClass #22930

4590

4590: 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: 22930
InChIKey: OXNRBEMASLTOMU-KRWDZBQOSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2C=CC=C(NS(=O)(=O)Cc1ccccc1)C2(=O))C(=O)c3nccs3
Standard InChI: InChI=1S/C23H27N7O5S2/c24-23(25)27-10-4-8-17(20(32)21-26-11-13-36-21)28-19(31)14-30-12-5-9-18(22(30)33)29-37(34,35)15-16-6-2-1-3-7-16/h1-3,5-7,9,11-13,17,29H,4,8,10,14-15H2,(H,28,31)(H4,24,25,27)/t17-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2C=CC=C([CH]2)NSCc3ccccc3

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.

2841#21267

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.632; 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 · 4590