Molecule card · MolClass #21708

3297

3297: 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: 21708
InChIKey: RAFZNDXUINWIKS-ZCVNEZMMSA-N
Canonical SMILES: CCc3nc1ccc(cc1n3(CC=Cc2ccc(N)cc2))OC4CCN(CC4)C(C)=N
Standard InChI: InChI=1S/C25H31N5O/c1-3-25-28-23-11-10-22(31-21-12-15-29(16-13-21)18(2)26)17-24(23)30(25)14-4-5-19-6-8-20(27)9-7-19/h4-11,17,21,26H,3,12-16,27H2,1-2H3/b5-4+,26-18?
Stored Murcko scaffold: n1cn(c2cc(OC3CCNCC3)ccc12)CC=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.

148#18664
152#18668
165#18681
4145#22502

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.914; 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 · 3297