Molecule card · MolClass #3944
271-89-6
271-89-6: 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
- 3944
- InChIKey
- IANQTJSKSUMEQM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2occc2(c1)
- Standard InChI
- InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
- Stored Murcko scaffold
- o1ccc2ccccc12
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.
- NOCAS_M385#6775
- 109143-19-3#8143
- 109143-17-1#8555
- 109143-16-0#8636
- 109143-18-2#9072
- 109143-20-6#9073
- 1583840#10497
- 2891597#10509
- 1952270#11540
- 1918649#13224
- 1437437#13234
- 1985938#17260
- 1952382#17354
- 2070280#17597
- K786-0015#24997
- 7975647#29865
- 24795319#30540
- 14746248#32308
- 853015#33125
- 4258118#33592
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 13.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 118.133 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.065
- 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 · 271-89-6
Ames Categorization
Dataset #6 · 271-89-6