Molecule card · MolClass #26205
22402165
22402165: 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
- 22402165Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26205
- InChIKey
- PJJASBCDJTUNAN-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN=C2N(N=C(SCC(=O)Nc1nccs1)S2)C3(=O)
- Standard InChI
- InChI=1S/C10H8N6O2S3/c1-5-7(18)16-9(14-13-5)21-10(15-16)20-4-6(17)12-8-11-2-3-19-8/h2-3H,4H2,1H3,(H,11,12,17)
- Stored Murcko scaffold
- N=1N=C2SC(=NN2[CH]C1)SC[CH]Nc3nccs3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 178.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.744
- 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 · 22402165