Molecule card · MolClass #18929

416

416: 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: 18929
InChIKey: WPBRSJXCRWSAHJ-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)COc3ccc(CCNc2ccncc2)cc3
Standard InChI: InChI=1S/C20H20N2O/c1-2-4-18(5-3-1)16-23-20-8-6-17(7-9-20)10-15-22-19-11-13-21-14-12-19/h1-9,11-14H,10,15-16H2,(H,21,22)
Stored Murcko scaffold: n1ccc(cc1)NCCc2ccc(OCc3ccccc3)cc2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.909; 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 · 416