Molecule card · MolClass #9858
5461522
5461522: 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
- 5461522HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9858
- InChIKey
- QNVSFGNOGHOYKE-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ncccc4(C(=O)C(=C3(NC2CCc1ccccc12))Cl)
- Standard InChI
- InChI=1S/C18H13ClN2O2/c19-14-16(18(23)15-12(17(14)22)6-3-9-20-15)21-13-8-7-10-4-1-2-5-11(10)13/h1-6,9,13,21H,7-8H2
- Stored Murcko scaffold
- n1cccc2ccc(cc12)NC3c4ccccc4CC3
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
- 4
- 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
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.762 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.271
- 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 · 5461522