Molecule card · MolClass #22633

4281

4281: 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: 22633
InChIKey: KFBQPRUUOPSVGX-SANMLTNESA-N
Canonical SMILES: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCNCC3
Standard InChI: InChI=1S/C29H43N5O3S/c1-18(2)23-16-24(19(3)4)27(25(17-23)20(5)6)38(36,37)33-26(29(35)34-12-10-32-11-13-34)15-21-8-7-9-22(14-21)28(30)31/h7-9,14,16-20,26,32-33H,10-13,15H2,1-6H3,(H3,30,31)/t26-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)c3ccccc3

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.

926#19417
2532#20969
3245#21659
3494#21893
4215#22567
4280#22632

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.751 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.963; 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 · 4281