Molecule card · MolClass #4729
113779-16-1
113779-16-1: 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
- 4729
- InChIKey
- MEWBBKSDPHWBAG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)c6cccc5cc4C=Cc3ccc2c(c34)c56
- Standard InChI
- InChI=1S/C22H12/c1-2-6-17-16(5-1)18-7-3-4-14-12-15-9-8-13-10-11-19(17)22(20(13)15)21(14)18/h1-12H
- Stored Murcko scaffold
- c1ccc2c(c1)c3cccc4cc5C=Cc6ccc2c(c65)c43
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
- 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
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.024
- 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 · 113779-16-1
Ames Categorization
Dataset #6 · 113779-16-1