Molecule card · MolClass #8616
548-08-3
548-08-3: 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
- 8616
- InChIKey
- JCTYWRARKVGOBK-CQSZACIVSA-N
- Canonical SMILES
- CN4CCc2cc1OCOc1c3c5ccccc5(CC4(c23))
- Standard InChI
- InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
- Stored Murcko scaffold
- O1c2cc3c4c(c2OC1)-c5ccccc5CC4NCC3
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.
- 548-08-3#2685
- 24191-98-8#3422
- 517-66-8#4760
- 3175-89-1#6558
- 24191-98-8#8117
- 3175-89-1#8413
- 17402476#26535
- 22405464#36432
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.997
- 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 · 548-08-3