Molecule card · MolClass #23381

5065

5065: 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: 23381
InChIKey: OJVAJRYNUFMJTP-UHFFFAOYSA-N
Canonical SMILES: Nc4ccccc4(CN1CCC(CC1)COc2ccc3CCN(Cc3(c2))C(N)=N)
Standard InChI: InChI=1S/C23H31N5O/c24-22-4-2-1-3-19(22)14-27-10-7-17(8-11-27)16-29-21-6-5-18-9-12-28(23(25)26)15-20(18)13-21/h1-6,13,17H,7-12,14-16,24H2,(H3,25,26)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)CC3CCN(Cc4ccccc4)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.

3598#21992

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.455; 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 · 5065