Molecule card · MolClass #3326
NOCAS_M30
NOCAS_M30: 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
- 3326
- InChIKey
- WDFZWSZNOFELJY-UHFFFAOYSA-N
- Canonical SMILES
- C=1C=CC2OC2(C=1)
- Standard InChI
- InChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H
- Stored Murcko scaffold
- O1C2C=CC=CC12
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 94.111 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.678
- 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_M30
Ames Categorization
Dataset #6 · 1488-25-1