Molecule card · MolClass #33433
26665829
26665829: 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
- 26665829Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33433
- InChIKey
- HPVRSYLZFAAKMP-PJQLUOCWSA-N
- Canonical SMILES
- Cn2cnc1c(ncnc12)NN=Cc3cccs3
- Standard InChI
- InChI=1S/C11H10N6S/c1-17-7-14-9-10(12-6-13-11(9)17)16-15-5-8-3-2-4-18-8/h2-7H,1H3,(H,12,13,16)/b15-5+
- Stored Murcko scaffold
- N(=Cc1sccc1)Nc2ncnc3[nH]cnc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.165
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 26665829