Molecule card · MolClass #22253

3885

3885: 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: 22253
InChIKey: WYFPFWVMOQRJQK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N2CCc3ccccc3(C2)
Standard InChI: InChI=1S/C20H23ClN4O3/c21-17-10-16(11-18(12-17)27-8-3-9-28-24-20(22)23)19(26)25-7-6-14-4-1-2-5-15(14)13-25/h1-2,4-5,10-12H,3,6-9,13H2,(H4,22,23,24)
Stored Murcko scaffold: c1ccc(cc1)[CH]N2Cc3ccccc3CC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.875 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.89; 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 · 3885