Molecule card · MolClass #3702
63642-50-2
63642-50-2: 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
- 3702
- InChIKey
- ZVYZDXRSPQXUIS-UHFFFAOYSA-N
- Canonical SMILES
- O=C4CCCc1c4(ccc2c3ccccc3(ccc12))
- Standard InChI
- InChI=1S/C18H14O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-2,4-5,8-11H,3,6-7H2
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c2ccc4[CH]CCCc43
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.
- 27343-29-9#5353
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
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.676
- 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 · 63642-50-2