Molecule card · MolClass #2826
3353-08-0
3353-08-0: 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
- 2826
- InChIKey
- FVZSEFSAYBLLCL-UHFFFAOYSA-N
- Canonical SMILES
- CC4C=Cc1c4(ccc2c3ccccc3(ccc12))
- Standard InChI
- InChI=1S/C18H14/c1-12-6-8-16-14(12)10-11-17-15-5-3-2-4-13(15)7-9-18(16)17/h2-12H,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c2ccc4c3C=CC4
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.
- 219-08-9#2899
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
- 230.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.947
- 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 · 3353-08-0