Molecule card · MolClass #13588
1921899
1921899: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13588
- InChIKey
- XIURFLKZUNDZNT-UHFFFAOYSA-N
- Canonical SMILES
- C1CC(CCN1)c2ncc(o2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C14H9ClN2O/c15-12-3-1-10(2-4-12)13-9-17-14(18-13)11-5-7-16-8-6-11/h1-9H
- Stored Murcko scaffold
- n1ccc(cc1)-c2ncc(o2)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.688 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.425
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1921899