Molecule card · MolClass #20365

1894

1894: 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: 20365
InChIKey: BVPNTCKMLWJKPA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C2(Cc3ccccc3(C2))NC(=O)CNCC(=O)O
Standard InChI: InChI=1S/C22H25N5O4/c23-20(24)15-7-5-14(6-8-15)11-26-21(31)22(27-18(28)12-25-13-19(29)30)9-16-3-1-2-4-17(16)10-22/h1-8,25H,9-13H2,(H3,23,24)(H,26,31)(H,27,28)(H,29,30)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3ccccc3C2

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.

1877#20351
1882#20356
1895#20366
3032#21451
3064#21483
3289#21701
4580#22920
4727#23059

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.792; 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 · 1894