Molecule card · MolClass #19861

1372

1372: 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: 19861
InChIKey: KEMVTEALAWDZSJ-XJDOXCRVSA-N
Canonical SMILES: NC(=N)N1CCC(C1)Oc2ccc(cc2)C(Oc3ccc4CCN(Cc4(c3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C23H28N6O4/c24-22(25)28-9-7-14-1-6-18(11-16(14)12-28)33-20(21(30)31)15-2-4-17(5-3-15)32-19-8-10-29(13-19)23(26)27/h1-6,11,19-20H,7-10,12-13H2,(H3,24,25)(H3,26,27)(H,30,31)/t19-,20?/m0/s1
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CNCC4)cc3

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.

1360#19849
1376#19865
2750#21178
2754#21182
3397#21799
4535#22877

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.318; 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 · 1372