Molecule card · MolClass #21536

3118

3118: 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: 21536
InChIKey: ZQXGBCBLFLYMJM-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4ccc(CNC(=O)CN3C(=O)C(NC1CCC1)=NC(=C3(c2cccc(N)c2))Cl)cc4(F)
Standard InChI: InChI=1S/C24H25ClFN7O2/c25-21-20(14-3-1-4-15(27)10-14)33(24(35)23(32-21)31-16-5-2-6-16)12-19(34)30-11-13-7-8-17(22(28)29)18(26)9-13/h1,3-4,7-10,16H,2,5-6,11-12,27H2,(H3,28,29)(H,30,34)(H,31,32)
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
3120#21538
3122#21540
3946#22312
4198#22551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.953 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.208; 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 · 3118