Molecule card · MolClass #20413

1942

1942: 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: 20413
InChIKey: RXJICFAZSFAWGS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4ccc(CNC(=O)CN3C(=O)C(NC1CCC1)=NC(=C3(c2cccc(N)c2))Cl)c(c4)C(F)(F)F
Standard InChI: InChI=1S/C25H25ClF3N7O2/c26-21-20(13-3-1-4-16(30)9-13)36(24(38)23(35-21)34-17-5-2-6-17)12-19(37)33-11-15-8-7-14(22(31)32)10-18(15)25(27,28)29/h1,3-4,7-10,17H,2,5-6,11-12,30H2,(H3,31,32)(H,33,37)(H,34,35)
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
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.961 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.972; 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 · 1942