Molecule card · MolClass #20699

2247

2247: 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: 20699
InChIKey: BPEZYWMYDHPXAR-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc3OCC(=O)Nc3(c2)
Standard InChI: InChI=1S/C20H22N6O4/c1-11(13-4-7-16-15(8-13)26-18(28)10-30-16)24-17(27)9-23-20(29)25-14-5-2-12(3-6-14)19(21)22/h2-8,11H,9-10H2,1H3,(H3,21,22)(H,24,27)(H,26,28)(H2,23,25,29)
Stored Murcko scaffold: O1c2ccc(cc2N[CH]C1)CN[CH]CN[CH]Nc3ccccc3

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.

No other molecules currently have this stored scaffold.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.565; 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 · 2247