Molecule card · MolClass #4190
41830-80-2
41830-80-2: 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
- 4190
- InChIKey
- PNEZKPARQSZCID-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ccc4N=C2C(=CC(=N)c1ccccc12)Oc4(c3)
- Standard InChI
- InChI=1S/C16H11N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8,18H,17H2
- Stored Murcko scaffold
- N=1c2ccccc2Oc3ccc4ccccc4c13
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.
- 1919108#16114
- 24804466#39173
- CCN(CC)c1ccc2N=c3c(Oc2c1)cc(=O)c1ccccc13#150899
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
- 71.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.471
- 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 · 41830-80-2