Molecule card · MolClass #5831
114460-39-8
114460-39-8: 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
- 5831
- InChIKey
- NBHXKONSJLKYBZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nc3ccc2ccc1ccc(O)cc1c2c3n4(C)
- Standard InChI
- InChI=1S/C17H14N2O/c1-10-18-15-8-6-12-4-3-11-5-7-13(20)9-14(11)16(12)17(15)19(10)2/h3-9,20H,1-2H3
- Stored Murcko scaffold
- n1c[nH]c2c1ccc3ccc4ccccc4c32
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.
- 98033-26-2#4412
- 114460-41-2#6068
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 38.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.983
- 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 · 114460-39-8
Ames Categorization
Dataset #6 · 114460-39-8