Molecule card · MolClass #20941

2500

2500: 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: 20941
InChIKey: POQJVFNWHVBUIE-UPJWGTAASA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC3C(=O)OC2CCCC23
Standard InChI: InChI=1S/C15H18N2O2/c16-14(17)10-6-4-9(5-7-10)8-12-11-2-1-3-13(11)19-15(12)18/h4-7,11-13H,1-3,8H2,(H3,16,17)/t11-,12-,13+/m1/s1
Stored Murcko scaffold: O1[CH]C(Cc2ccccc2)C3CCCC13

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.

849#19355
879#19381
887#19388

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.342; 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 · 2500