Molecule card · MolClass #7598
144561-63-7
144561-63-7: 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
- 7598
- InChIKey
- LKEKTACFZAUXQJ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c4ccc2c(CCc1cc3CCCCc3(cc12))c4
- Standard InChI
- InChI=1S/C18H17NO2/c20-19(21)16-7-8-17-15(10-16)6-5-14-9-12-3-1-2-4-13(12)11-18(14)17/h7-11H,1-6H2
- Stored Murcko scaffold
- c1ccc2c(c1)-c3cc4c(cc3CC2)CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.64
- 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.
Ames Categorization
Dataset #6 · 144561-63-7