Molecule card · MolClass #22493

4135

4135: 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: 22493
InChIKey: BJJBFGZBMMQQPE-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)C2=CCCCC2(C(=O)NCc1ccc(cc1)C(=N)N))c3ccccc3(C)
Standard InChI: InChI=1S/C25H30N4O2/c1-3-29(22-11-7-4-8-17(22)2)25(31)21-10-6-5-9-20(21)24(30)28-16-18-12-14-19(15-13-18)23(26)27/h4,7-8,10-15,20H,3,5-6,9,16H2,1-2H3,(H3,26,27)(H,28,30)
Stored Murcko scaffold: [N]([CH]C1=CCCCC1[CH]NCc2ccccc2)c3ccccc3

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.

76#18595

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.713; 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 · 4135