Molecule card · MolClass #18917

404

404: 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: 18917
InChIKey: ORDSGQFOXFENIJ-UHFFFAOYSA-O
Canonical SMILES: Nc1cc[n+](cc1)Cc2ccc(cc2)OCc3ccccc3
Standard InChI: InChI=1S/C19H18N2O/c20-18-10-12-21(13-11-18)14-16-6-8-19(9-7-16)22-15-17-4-2-1-3-5-17/h1-13,20H,14-15H2/p+1
Stored Murcko scaffold: O(c1ccc(cc1)C[n+]2ccccc2)Cc3ccccc3

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.

2283#20734

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.748; 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 · 404