Molecule card · MolClass #22615

4263

4263: 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: 22615
InChIKey: SPUAEQJRVQHWKF-LYGPFTKASA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CN2CCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C3(O)
Standard InChI: InChI=1S/C20H30N6O5S/c21-20(22)26-11-5-8-15(19(26)29)23-17(27)12-25-10-4-9-16(18(25)28)24-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-16,19,24,29H,4-5,8-13H2,(H3,21,22)(H,23,27)/t15-,16?,19?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CNCCC2)CCC1)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.

284#18799
744#19254
2597#21029
3224#21638

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.543; 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 · 4263