Molecule card · MolClass #5062
113163-23-8
113163-23-8: 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
- 5062
- InChIKey
- VGLPPIUHVIBHNG-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc4c(c1)ccc3c4(CCC2OC23)
- Standard InChI
- InChI=1S/C13H11NO/c1-2-8-3-4-10-9(12(8)14-7-1)5-6-11-13(10)15-11/h1-4,7,11,13H,5-6H2
- Stored Murcko scaffold
- n1cccc2ccc3c(c12)CCC4OC34
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
- 197.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.967
- 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 · 113163-23-8