Molecule card · MolClass #21571

3153

3153: 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: 21571
InChIKey: ZEDMSBVBKUUZHF-GJZGRUSLSA-N
Canonical SMILES: CC(=O)N3CCCC3(C(=O)NC(CCCNC(=N)N)C(=O)c2nc1ccccc1s2)
Standard InChI: InChI=1S/C20H26N6O3S/c1-12(27)26-11-5-8-15(26)18(29)24-14(7-4-10-23-20(21)22)17(28)19-25-13-6-2-3-9-16(13)30-19/h2-3,6,9,14-15H,4-5,7-8,10-11H2,1H3,(H,24,29)(H4,21,22,23)/t14-,15-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3[N]CCC3

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.

1669#20143
2032#20503

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 169.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.962; 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 · 3153