Molecule card · MolClass #20267

1793

1793: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20267
InChIKey: ZKEPSHHZWYCVRH-UCFFOFKASA-N
Canonical SMILES: CCOc1cc(cc(c1)C(Nc2ccc(cc2)C(=N)N)C(=O)O)OC3CCOC3
Standard InChI: InChI=1S/C21H25N3O5/c1-2-28-17-9-14(10-18(11-17)29-16-7-8-27-12-16)19(21(25)26)24-15-5-3-13(4-6-15)20(22)23/h3-6,9-11,16,19,24H,2,7-8,12H2,1H3,(H3,22,23)(H,25,26)/t16-,19?/m0/s1
Stored Murcko scaffold: O(c1cccc(c1)CNc2ccccc2)C3COCC3

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.

1790#20264
2986#21405
3040#21459
3046#21465

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 126.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.317; 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 · 1793