Molecule card · MolClass #20323

1849

1849: 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: 20323
InChIKey: JEISJIQYKNPETD-YTTGMZPUSA-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)N3CCCN(CC3)C(=O)C4CCNCC4
Standard InChI: InChI=1S/C36H54N6O4S/c1-23(2)29-21-30(24(3)4)33(31(22-29)25(5)6)47(45,46)40-32(20-26-9-7-10-28(19-26)34(37)38)36(44)42-16-8-15-41(17-18-42)35(43)27-11-13-39-14-12-27/h7,9-10,19,21-25,27,32,39-40H,8,11-18,20H2,1-6H3,(H3,37,38)/t32-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCN([CH]C2CCNCC2)CCC1)Cc3ccccc3)c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 666.919 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.169; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1849