Molecule card · MolClass #4939
19770-52-6
19770-52-6: 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
- 4939
- InChIKey
- QTCRJMWMGZQPMN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)cc4cc2ccccc2c5C=Cc3c45
- Standard InChI
- InChI=1S/C20H12/c1-3-7-16-13(5-1)11-15-12-14-6-2-4-8-17(14)19-10-9-18(16)20(15)19/h1-12H
- Stored Murcko scaffold
- c1ccc2c(c1)cc3cc4ccccc4c5C=Cc2c35
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
- 252.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.432
- 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 · 19770-52-6
Ames Categorization
Dataset #6 · 19770-52-6