Molecule card · MolClass #10609
934573
934573: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 934573HSP90 PPI Inhibition · compound_name4264917Antifungal Pump Inhibitors · compound_name4264917Mitochondrial Fusion · compound_name
- MolClass ID
- 10609
- InChIKey
- MSXIMJZRNHGFEG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)Cn2nnc(n2)c3cccs3)Cl
- Standard InChI
- InChI=1S/C12H9ClN4S/c13-10-5-2-1-4-9(10)8-17-15-12(14-16-17)11-6-3-7-18-11/h1-7H,8H2
- Stored Murcko scaffold
- n1nn(nc1-c2sccc2)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.746 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.672
- 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 · 934573
Antifungal Pump Inhibitors
Dataset #18 · 4264917
Mitochondrial Fusion
Dataset #19 · 4264917