Molecule card · MolClass #20435

1964

1964: 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: 20435
InChIKey: MMGDHPDFKPQSQJ-UHFFFAOYSA-N
Canonical SMILES: NCc1ccc(cc1)CNC(=O)CN4C(=O)C(NC2CCC2)=NC(=C4(c3cccc(N)c3))Cl
Standard InChI: InChI=1S/C24H27ClN6O2/c25-22-21(17-3-1-4-18(27)11-17)31(24(33)23(30-22)29-19-5-2-6-19)14-20(32)28-13-16-9-7-15(12-26)8-10-16/h1,3-4,7-11,19H,2,5-6,12-14,26-27H2,(H,28,32)(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
1236#19725
1930#20401
1934#20405
1941#20412
1942#20413
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.964 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.559; 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 · 1964