Molecule card · MolClass #5747
39834-38-3
39834-38-3: 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
- 5747
- InChIKey
- HVGNLIKFFBYBQM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c5ccccc5(c(C)c3C4OC4(c1ccccc1c23))
- Standard InChI
- InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3
- Stored Murcko scaffold
- O1C2c3ccccc3-c4cc5ccccc5cc4C12
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.
- 1155-38-0#3967
- 146683-80-9#4012
- 159714-85-9#4452
- 962-32-3#7173
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.494
- 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 · 39834-38-3
Ames Categorization
Dataset #6 · 39834-38-3