Molecule card · MolClass #6759
NOCAS_M388
NOCAS_M388: 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
- 6759
- InChIKey
- GFKPRMSMUMIHDN-UHFFFAOYSA-N
- Canonical SMILES
- CCC3(CC(=O)O)(OCCc2c1ccccc1n(C)c23)
- Standard InChI
- InChI=1S/C16H19NO3/c1-3-16(10-14(18)19)15-12(8-9-20-16)11-6-4-5-7-13(11)17(15)2/h4-7H,3,8-10H2,1-2H3,(H,18,19)
- Stored Murcko scaffold
- O1Cc2[nH]c3ccccc3c2CC1
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.
- LOPAC 00877#427
- Etodolac#1413
- ETODOLAC#2249
- 41340-19-6#3690
- NOCAS_M231#3832
- NOCAS_M258#4046
- 115066-03-0#5681
- 101901-08-0#5814
- 41340-25-4#6459
- 101901-06-8#7744
- 101901-07-9#7852
- 101901-08-0#7953
- 115066-03-0#8212
- 41340-25-4#8683
- 3308#9721
- 103188188#25408
- 56422166#26317
- 855612#35771
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.385
- 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_M388
Ames Categorization
Dataset #6 · 41340-19-6