Molecule card · MolClass #22788

4443

4443: 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: 22788
InChIKey: JRTPDLNQKBRBAZ-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C23H26N6O2/c1-16-13-28-22(26-12-11-17-5-3-2-4-6-17)23(31)29(16)15-20(30)27-14-18-7-9-19(10-8-18)21(24)25/h2-10,13H,11-12,14-15H2,1H3,(H3,24,25)(H,26,28)(H,27,30)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ccccc3

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.

1217#19706
2737#21165
3311#21720
4223#22575

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.168; 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 · 4443