Molecule card · MolClass #18482
1911405
1911405: 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
- 18482
- InChIKey
- GKRJTJFDIJVNED-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2C(O)NCCC2(c1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C12H7ClN2O/c13-9-3-1-8(2-4-9)10-5-6-15-12(16)11(10)7-14/h1-6H,(H,15,16)
- Stored Murcko scaffold
- n1ccc(cc1)-c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.65 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.295
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1911405