Molecule card · MolClass #6074
75453-80-4
75453-80-4: 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
- 6074
- InChIKey
- YDRSQRPHLBEPTP-UHFFFAOYSA-N
- Canonical SMILES
- OC1C=CC=CC1(O)
- Standard InChI
- InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H
- Stored Murcko scaffold
- C=1C=CCCC1
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 00654#31
- 103302-38-1#7696
- 1095351#11950
- HMDB12199#24264
- 849654#31117
- Cl.NC1CC(=CC=C1)C(O)=O#153874
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 112.127 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.089
- 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 · 75453-80-4