Molecule card · MolClass #3343
NOCAS_M467
NOCAS_M467: 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
- 3343
- InChIKey
- XJGBDJOMWKAZJS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(Oc1ccc(cc1)C3CCCc2ccccc23)C(=O)O
- Standard InChI
- InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3CCC2
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.
- Sertraline#1966
- 16759252#9424
- CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12#155117
- Cl.CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12#156088
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.907
- 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_M467
Ames Categorization
Dataset #6 · 3771-19-5