Molecule card · MolClass #13364
1119698
1119698: 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
- 13364
- InChIKey
- ZXLBJCOZJNHUJN-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCC(O)C(CCc1ccc(N)cc1)N2
- Standard InChI
- InChI=1S/C14H16N2O/c1-10-2-9-14(17)13(16-10)8-5-11-3-6-12(15)7-4-11/h2-4,6-7,9,17H,5,8,15H2,1H3
- Stored Murcko scaffold
- n1ccccc1CCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 59.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.501
- 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 · 1119698