Molecule card · MolClass #30600
26731572
26731572: 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
- 26731572Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30600
- InChIKey
- IQJNUKOIIFRVPM-RUDMXATFSA-N
- Canonical SMILES
- Cn2ccc(C=NNC1=NC(=O)CS1)n2
- Standard InChI
- InChI=1S/C8H9N5OS/c1-13-3-2-6(12-13)4-9-11-8-10-7(14)5-15-8/h2-4H,5H2,1H3,(H,10,11,14)/b9-4+
- Stored Murcko scaffold
- N(=Cc1n[nH]cc1)NC2=N[CH]CS2
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.
- 26731457#31715
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
- 96.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.169
- 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 · 26731572