Molecule card · MolClass #4597
130536-45-7
130536-45-7: 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
- 4597
- InChIKey
- UERUOXROMVBEBV-UHFFFAOYSA-N
- Canonical SMILES
- c2cnc3CCC1OC1c3(c2)
- Standard InChI
- InChI=1S/C9H9NO/c1-2-6-7(10-5-1)3-4-8-9(6)11-8/h1-2,5,8-9H,3-4H2
- Stored Murcko scaffold
- n1cccc2c1CCC3OC23
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 25.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 147.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.701
- 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 · 130536-45-7