Molecule card · MolClass #9867
6602900
6602900: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6602900HSP90 PPI Inhibition · compound_name3711377Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9867
- InChIKey
- QZAITRZFFWETMC-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)CCCN4(Cc2cn3cc(ccc3(n2))Cl)
- Standard InChI
- InChI=1S/C17H16ClN3/c18-14-7-8-17-19-15(12-21(17)10-14)11-20-9-3-5-13-4-1-2-6-16(13)20/h1-2,4,6-8,10,12H,3,5,9,11H2
- Stored Murcko scaffold
- n1c2ccccn2cc1CN3c4ccccc4CCC3
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
- 2
- 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
- 20.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.262
- 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 · 6602900
Antifungal Pump Inhibitors
Dataset #18 · 3711377