Molecule card · MolClass #5412
114416-29-4
114416-29-4: 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
- 5412
- InChIKey
- LSXFCKKEJKCERY-UHFFFAOYSA-N
- Canonical SMILES
- OC3C=Cc2c(ccc1ncccc12)C3(O)
- Standard InChI
- InChI=1S/C13H11NO2/c15-12-6-4-8-9-2-1-7-14-11(9)5-3-10(8)13(12)16/h1-7,12-13,15-16H
- Stored Murcko scaffold
- n1cccc2c1ccc3c2C=CCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.53
- 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 · 114416-29-4