Molecule card · MolClass #6635
135105-90-7
135105-90-7: 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
- 6635
- InChIKey
- BDEQORMNBOXDSS-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(OC)c4c(c1)OC3OC2OC2C34
- Standard InChI
- InChI=1S/C12H12O5/c1-13-5-3-6(14-2)8-7(4-5)15-11-9(8)10-12(16-10)17-11/h3-4,9-12H,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2C3C1OC4OC43
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.068
- 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 · 135105-90-7