Molecule card · MolClass #10567
1119204
1119204: 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
- 1119204HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10567
- InChIKey
- JMQGEQWKAAJVEZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4onc(c1ccccc1Cl)c4(C(=O)Nc3cccc2cccnc23)
- Standard InChI
- InChI=1S/C20H14ClN3O2/c1-12-17(19(24-26-12)14-8-2-3-9-15(14)21)20(25)23-16-10-4-6-13-7-5-11-22-18(13)16/h2-11H,1H3,(H,23,25)
- Stored Murcko scaffold
- n1occ([CH]Nc2cccc3cccnc32)c1-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.798 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.452
- 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 · 1119204