Molecule card · MolClass #9817
6419238
6419238: 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
- 6419238HSP90 PPI Inhibition · compound_name4251399Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9817
- InChIKey
- XHNLORVVBUQABL-LYXQHMBMSA-N
- Canonical SMILES
- [nH]1nnc([15n]1)c2n[nH]nc2Cl
- Standard InChI
- InChI=1S/C3ClN7/c4-2-1(5-9-6-2)3-7-10-11-8-3/i7+1/b3-1-
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2n[nH]nc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 171.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.103
- 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 · 6419238
Antifungal Pump Inhibitors
Dataset #18 · 4251399