Molecule card · MolClass #22272

3905

3905: 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: 22272
InChIKey: BCXSNIMTARZGHJ-WOJBJXKFSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCN3(C(=O)C(CO)NS(=O)(=O)Cc2ccccc2)
Standard InChI: InChI=1S/C23H29N5O5S/c24-21(25)18-10-8-16(9-11-18)13-26-22(30)20-7-4-12-28(20)23(31)19(14-29)27-34(32,33)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20,27,29H,4,7,12-15H2,(H3,24,25)(H,26,30)/t19-,20-/m1/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1[CH]NCc2ccccc2)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.672; 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 · 3905