Molecule card · MolClass #22509

2449

2449: 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: 22509
InChIKey: JNPJLUMJGJWVKP-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(C3CCC4(CCS(=O)(=O)NC(Cc1cccc(c1)C(=N)N)C(=O)N2CCN(CC2)S(C)(=O)=O)(C(=O)C3))
Standard InChI: InChI=1S/C26H39N5O6S2/c1-25(2)20-7-8-26(25,22(32)17-20)9-14-39(36,37)29-21(16-18-5-4-6-19(15-18)23(27)28)24(33)30-10-12-31(13-11-30)38(3,34)35/h4-6,15,20-21,29H,7-14,16-17H2,1-3H3,(H3,27,28)
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)CCC34[CH]CC(CC3)C4

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.

4976#23296

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 187.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.751 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.337; 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 · 2449