Molecule card · MolClass #19875

1386

1386: 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: 19875
InChIKey: HCJIEHZVOZHTOR-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))OC(C(=O)O)c3ccc(cc3)OC4CCNCC4
Standard InChI: InChI=1S/C23H28N4O4/c24-23(25)27-12-9-15-1-6-20(13-17(15)14-27)31-21(22(28)29)16-2-4-18(5-3-16)30-19-7-10-26-11-8-19/h1-6,13,19,21,26H,7-12,14H2,(H3,24,25)(H,28,29)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CCNCC4)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.

1369#19858
1384#19873
1385#19874
2790#21218
2820#21248
4251#22603

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3; 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 · 1386