Molecule card · MolClass #11200
97023
97023: 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
- Imported compound names
- 97023HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11200
- InChIKey
- ILLTYNYTHFEGHK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c3nc4ccccc4(nc3(c2ccccn2))
- Standard InChI
- InChI=1S/C18H12N4/c1-2-8-14-13(7-1)21-17(15-9-3-5-11-19-15)18(22-14)16-10-4-6-12-20-16/h1-12H
- Stored Murcko scaffold
- n1ccccc1-c2nc3ccccc3nc2-c4ncccc4
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.
- 17414762#50884
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.694
- 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.
HSP90 PPI Inhibition
Dataset #9 · 97023