Molecule card · MolClass #21538

3120

3120: 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: 21538
InChIKey: HFKPIILZWZGLCQ-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C4=C(N=C(NC2CCC2)C(=O)N4(CC(=O)NCc3ccccc3))Cl
Standard InChI: InChI=1S/C23H24ClN5O2/c24-21-20(16-8-4-9-17(25)12-16)29(23(31)22(28-21)27-18-10-5-11-18)14-19(30)26-13-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,13-14,25H2,(H,26,30)(H,27,28)
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
3122#21540
3946#22312
4198#22551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.923 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.437; 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 · 3120