Molecule card · MolClass #3734
135105-89-4
135105-89-4: 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
- 3734
- InChIKey
- KEFXQTPQVMBKRL-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(OC)c3c(c1)OC2OC=CC23
- Standard InChI
- InChI=1S/C12H12O4/c1-13-7-5-9(14-2)11-8-3-4-15-12(8)16-10(11)6-7/h3-6,8,12H,1-2H3
- Stored Murcko scaffold
- O1C=CC2c3ccccc3OC12
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.
- 53737-95-4#2848
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.956
- 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 · 135105-89-4