Molecule card · MolClass #23329

5012

5012: 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: 23329
InChIKey: RQEZYIHQUAMUGI-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc4cc3cc(ccc3n4(C))C(=N)N)S(C)(=O)=O
Standard InChI: InChI=1S/C25H32N6O3S/c1-17(26)30-12-10-23(11-13-30)34-22-7-5-20(6-8-22)31(35(3,32)33)16-21-15-19-14-18(25(27)28)4-9-24(19)29(21)2/h4-9,14-15,23,26H,10-13,16H2,1-3H3,(H3,27,28)
Stored Murcko scaffold: O(c1ccc(cc1)NCc2cc3ccccc3[nH]2)C4CCNCC4

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.

3903#22270

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.921; 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 · 5012