Molecule card · MolClass #22959

4621

4621: 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: 22959
InChIKey: LRJDUMJCODQEQO-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)=Nc2cc(ccc23)C(C)(C)C(=O)N4CCNCC4
Standard InChI: InChI=1S/C25H30N6O2/c1-25(2,24(33)31-12-10-28-11-13-31)18-8-9-21-19(15-18)29-20(23(32)30(21)3)14-16-4-6-17(7-5-16)22(26)27/h4-9,15,28H,10-14H2,1-3H3,(H3,26,27)
Stored Murcko scaffold: n1cc(nc2cc(ccc12)C[CH]N3CCNCC3)Cc4ccccc4

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: 8; 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: 114.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.534; 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 · 4621