Molecule card · MolClass #19725

1236

1236: 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: 19725
InChIKey: NXGGVLXRNBCAHC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NC2CCC2)=NC(=C4(c3cccc(O)c3))Cl
Standard InChI: InChI=1S/C24H25ClN6O3/c25-21-20(16-3-1-6-18(32)11-16)31(24(34)23(30-21)29-17-4-2-5-17)13-19(33)28-12-14-7-9-15(10-8-14)22(26)27/h1,3,6-11,17,32H,2,4-5,12-13H2,(H3,26,27)(H,28,33)(H,29,30)
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
1930#20401
1934#20405
1941#20412
1942#20413
1964#20435
2726#21154
3118#21536
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: 143.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.948 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.458; 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 · 1236