Molecule card · MolClass #7232
480-85-3
480-85-3: 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
- 7232
- InChIKey
- HJSJELVDQOXCHO-UHFFFAOYSA-N
- Canonical SMILES
- OCC1=CCN2CCC(O)C12
- Standard InChI
- InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2
- Stored Murcko scaffold
- C1=CC2N(C1)CCC2
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.
- Heliotrine#1828
- 6029-82-9#3105
- 303-34-4#5986
- 10285-07-1#7385
- COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CCC(O)C21#155030
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 155.195 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.154
- 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 · 480-85-3