Molecule card · MolClass #3190
1488-21-7
1488-21-7: 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
- 3190
- InChIKey
- IWPIZNNXCSPCSE-UHFFFAOYSA-N
- Canonical SMILES
- C=1C=CC23(CCCC3(C=1)(O2))
- Standard InChI
- InChI=1S/C9H10O/c1-2-5-9-7-3-6-8(9,4-1)10-9/h1-2,4-5H,3,6-7H2
- Stored Murcko scaffold
- O1C23C=CC=CC13CCC2
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.
- 70897-83-5#8733
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
- 134.175 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.916
- 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 · 1488-21-7