Molecule card · MolClass #20950

2509

2509: 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: 20950
InChIKey: ADSBUUURIYITQD-UHFFFAOYSA-N
Canonical SMILES: COc3ccc1ccc(cc1c3(C2CCOC2))C(=N)N
Standard InChI: InChI=1S/C16H18N2O2/c1-19-14-5-4-10-2-3-11(16(17)18)8-13(10)15(14)12-6-7-20-9-12/h2-5,8,12H,6-7,9H2,1H3,(H3,17,18)
Stored Murcko scaffold: O1CCC(c2cccc3ccccc32)C1

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: 3; 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: 68.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.697; 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 · 2509