Molecule card · MolClass #22196

3823

3823: 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: 22196
InChIKey: CIJVXMIKTSECPI-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)COc2ccc(cc2)CNc3ccncc3
Standard InChI: InChI=1S/C19H18N2O/c1-2-4-17(5-3-1)15-22-19-8-6-16(7-9-19)14-21-18-10-12-20-13-11-18/h1-13H,14-15H2,(H,20,21)
Stored Murcko scaffold: n1ccc(cc1)NCc2ccc(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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.751; 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 · 3823