Molecule card · MolClass #5992
130536-46-8
130536-46-8: 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
- 5992
- InChIKey
- VJZIFWJDMWTWTE-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc3c(c1)CCC2OC23
- Standard InChI
- InChI=1S/C9H9NO/c1-2-6-3-4-7-9(11-7)8(6)10-5-1/h1-2,5,7,9H,3-4H2
- Stored Murcko scaffold
- n1cccc2c1C3OC3CC2
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.
- 142078-76-0#6834
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 · 130536-46-8