Molecule card · MolClass #2766
173428-76-7
173428-76-7: 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
- 2766
- InChIKey
- OFUAZBRLDRUWIA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1ccc2N=C3c4ccccc4(C(=O)N3(Cc2(c1)))
- Standard InChI
- InChI=1S/C17H12N2O2/c1-10(20)11-6-7-15-12(8-11)9-19-16(18-15)13-4-2-3-5-14(13)17(19)21/h2-8H,9H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2Cn3cc4ccccc4c13
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.
- 67199-66-0#4951
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.357
- 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 · 173428-76-7