Molecule card · MolClass #6499
1148-79-4
1148-79-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 70848HSP90 PPI Inhibition · compound_name
- MolClass ID
- 6499
- InChIKey
- DRGAZIDRYFYHIJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c2cccc(n2)c3ccccn3
- Standard InChI
- InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
- Stored Murcko scaffold
- n1ccccc1-c2nc(ccc2)-c3ncccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.502
- 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 · 1148-79-4
Ames Categorization
Dataset #6 · 1148-79-4
HSP90 PPI Inhibition
Dataset #9 · 70848