Molecule card · MolClass #22759

4411

4411: 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: 22759
InChIKey: VGQDFGALGMGJMK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))OCC3CCN(CC3)Cc4ccncc4
Standard InChI: InChI=1S/C22H29N5O/c23-22(24)27-12-7-19-1-2-21(13-20(19)15-27)28-16-18-5-10-26(11-6-18)14-17-3-8-25-9-4-17/h1-4,8-9,13,18H,5-7,10-12,14-16H2,(H3,23,24)
Stored Murcko scaffold: n1ccc(cc1)CN2CCC(COc3ccc4c(c3)CNCC4)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.02; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4411