Molecule card · MolClass #2488
842-07-9
842-07-9: 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
- 2488
- InChIKey
- MRQIXHXHHPWVIL-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ccc1ccccc1c3(N=Nc2ccccc2)
- Standard InChI
- InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H
- Stored Murcko scaffold
- N(=Nc1cccc2ccccc12)c3ccccc3
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.
- 5858-81-1#2454
- 6358-53-8#2758
- 85-84-7#2788
- 5850-89-5#2836
- 39781-21-0#3148
- 84030-17-1#3723
- 25956-17-6#3806
- 607-59-0#3961
- 2646-17-5#4517
- 31969-03-6#4719
- 85-82-5#5054
- 1934-20-9#5069
- 1229-55-6#5299
- 633-96-5#5888
- 523-44-4#5985
- 6756-41-8#6544
- 3761-53-3#6623
- 27969-93-3#6912
- 50880-65-4#6919
- 38412-38-3#7119
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5
- 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 · 842-07-9