Molecule card · MolClass #22502

4145

4145: 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: 22502
InChIKey: MAGOMFOPKFSHPL-HLFXFWDMSA-N
Canonical SMILES: CCc3nc1ccc(cc1n3(CC(C)=Cc2cccc(N)c2))OC4CCN(CC4)C(C)=N
Standard InChI: InChI=1S/C26H33N5O/c1-4-26-29-24-9-8-23(32-22-10-12-30(13-11-22)19(3)27)16-25(24)31(26)17-18(2)14-20-6-5-7-21(28)15-20/h5-9,14-16,22,27H,4,10-13,17,28H2,1-3H3/b18-14+,27-19?
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
3297#21708

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: 431.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.765; 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 · 4145