Molecule card · MolClass #22312

3946

3946: 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: 22312
InChIKey: IRUBCSCCMZHHEI-UHFFFAOYSA-N
Canonical SMILES: NNC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NC2CCC2)=NC(=C4(c3cccc(N)c3))Cl
Standard InChI: InChI=1S/C24H27ClN8O2/c25-21-20(16-3-1-4-17(26)11-16)33(24(35)23(31-21)30-18-5-2-6-18)13-19(34)29-12-14-7-9-15(10-8-14)22(27)32-28/h1,3-4,7-11,18H,2,5-6,12-13,26,28H2,(H2,27,32)(H,29,34)(H,30,31)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CCC3)C[CH]NCc4ccccc4

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.

1162#19651
1225#19714
1227#19716
1236#19725
1930#20401
1934#20405
1941#20412
1942#20413
1964#20435
2726#21154
3118#21536
3120#21538
3122#21540
4198#22551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.977 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.618; 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 · 3946