Molecule card · MolClass #27047
26729257
26729257: 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
- 26729257Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27047
- InChIKey
- JXIYNECIGZSIKR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1ccccn1c2c3ccnc(n3)S
- Standard InChI
- InChI=1S/C12H10N4S/c1-8-11(9-5-6-13-12(17)15-9)16-7-3-2-4-10(16)14-8/h2-7H,1H3,(H,13,15,17)
- Stored Murcko scaffold
- n1cnc(cc1)-c2cnc3ccccn32
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.
- AZM89#92123
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.451
- 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 · 26729257