Molecule card · MolClass #5387
114460-38-7
114460-38-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5387
- InChIKey
- BIGJLAIGYQRCLC-UHFFFAOYSA-N
- Canonical SMILES
- Cn4ccc3ccc2ccc1ccc(O)cc1c2c34
- Standard InChI
- InChI=1S/C17H13NO/c1-18-9-8-13-5-4-12-3-2-11-6-7-14(19)10-15(11)16(12)17(13)18/h2-10,19H,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3ccc4cc[nH]c4c32
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.605
- 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 · 114460-38-7
Ames Categorization
Dataset #6 · 114460-38-7