Molecule card · MolClass #6046
NOCAS_M33
NOCAS_M33: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6046
- InChIKey
- IYLYJEVXGMHMFS-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)C3OC3(C(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C17H15NO3/c1-11(19)18-14-9-7-13(8-10-14)16-17(21-16)15(20)12-5-3-2-4-6-12/h2-10,16-17H,1H3,(H,18,19)
- Stored Murcko scaffold
- O1C([CH]c2ccccc2)C1c3ccccc3
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.
- 27729-95-9#2996
- 73936-27-3#3089
- 27729-98-2#4162
- 82389-38-6#4877
- 32157-71-4#6616
- 18873-03-5#7142
- 27730-00-3#7388
- 7570-86-7#7456
- 82389-38-6#7511
- 27729-95-9#7601
- 27729-98-2#7910
- 27730-03-6#7951
- 73936-27-3#8574
- 41069-00-5#8831
- 7570-86-7#9051
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.341
- 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.
Toxicity Benchmark
Dataset #5 · NOCAS_M33
Ames Categorization
Dataset #6 · 82389-36-4