Molecule card · MolClass #4077
39081-15-7
39081-15-7: 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
- 4077
- InChIKey
- JJJQPXVPQXUJJN-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cccc3cc4c5ccccc5(c1ccccc1c4(cc23))
- Standard InChI
- InChI=1S/C22H14O/c23-22-11-5-6-14-12-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21(20)13-19(14)22/h1-13,23H
- Stored Murcko scaffold
- c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1
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.
- 113058-38-1#2784
- 39147-43-8#3417
- 113058-39-2#4217
- 88488-97-5#6385
- 215-58-7#6549
- 115165-01-0#6666
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.68
- 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 · 39081-15-7
Ames Categorization
Dataset #6 · 39081-15-7