Molecule card · MolClass #3709
NOCAS_M67
NOCAS_M67: 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
- 3709
- InChIKey
- JIPVPTNPSLPAEI-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C2(OC2(C(=O)c1ccccc1))(C(N)=O)
- Standard InChI
- InChI=1S/C11H10N2O4/c12-9(15)11(10(13)16)8(17-11)7(14)6-4-2-1-3-5-6/h1-5,8H,(H2,12,15)(H2,13,16)
- Stored Murcko scaffold
- O1CC1[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.462
- 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_M67
Ames Categorization
Dataset #6 · 142438-70-8