Molecule card · MolClass #4344
134109-01-6
134109-01-6: 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
- 4344
- InChIKey
- FSGXIQYJEFODSW-UHFFFAOYSA-N
- Canonical SMILES
- OC3C(O)c2c(cc1ccccc1c2Cl)c4ccccc34
- Standard InChI
- InChI=1S/C18H13ClO2/c19-16-11-6-2-1-5-10(11)9-14-12-7-3-4-8-13(12)17(20)18(21)15(14)16/h1-9,17-18,20-21H
- Stored Murcko scaffold
- c1ccc2cc3c(cc2c1)-c4ccccc4CC3
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.
- 87480-50-0#5667
- 16053-71-7#6213
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
- 296.748 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.653
- 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 · 134109-01-6