Molecule card · MolClass #6013
119143-42-9
119143-42-9: 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
- 6013
- InChIKey
- SRAQHGMBDWVKBQ-UHFFFAOYSA-N
- Canonical SMILES
- c3cnc4ccc2c(CCC1OC12)c4(c3)
- Standard InChI
- InChI=1S/C13H11NO/c1-2-9-8-4-6-12-13(15-12)10(8)3-5-11(9)14-7-1/h1-3,5,7,12-13H,4,6H2
- Stored Murcko scaffold
- n1cccc2c1ccc3c2CCC4OC34
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.
- 119239-65-5#3491
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 · 119143-42-9