Molecule card · MolClass #6834
142078-76-0
142078-76-0: 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
- 6834
- InChIKey
- PNMJVEHTCHRSHM-UHFFFAOYSA-N
- Canonical SMILES
- OC1C(O)C3OC3(c2ncccc12)
- Standard InChI
- InChI=1S/C9H9NO3/c11-6-4-2-1-3-10-5(4)8-9(13-8)7(6)12/h1-3,6-9,11-12H
- Stored Murcko scaffold
- n1cccc2c1C3OC3CC2
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.
- 130536-46-8#5992
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 179.173 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.664
- 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 · 142078-76-0