Molecule card · MolClass #3890
78996-87-9
78996-87-9: 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
- 3890
- InChIKey
- OFTOPIBLHIACCO-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1c(O)cccc1c3cc4ccccc4(cc23)
- Standard InChI
- InChI=1S/C19H14O/c1-12-9-18-15(7-4-8-19(18)20)17-11-14-6-3-2-5-13(14)10-16(12)17/h2-11,20H,1H3
- Stored Murcko scaffold
- c1ccc2cc3c(ccc4ccccc43)cc2c1
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.
- 3697-30-1#2632
- 17526-33-9#2744
- 18868-66-1#2802
- 16354-50-0#2922
- 2422-79-9#2926
- 16238-56-5#2930
- 6325-54-8#3034
- 13345-62-5#3037
- 32795-84-9#3393
- 2498-76-2#3446
- 2517-98-8#3485
- 16110-14-8#3559
- 98644-23-6#3561
- 87976-77-0#3905
- 2381-15-9#3996
- 56-55-3#4389
- 2498-75-1#4431
- 78533-30-9#4661
- 316-49-4#4752
- 2381-16-0#4769
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
- 258.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.851
- 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 · 78996-87-9