Molecule card · MolClass #33376
26661685
26661685: 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
- 26661685Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33376
- InChIKey
- RHWLAJGSMALZQE-NYYWCZLTSA-N
- Canonical SMILES
- Cc2ccsc2(C=Nn1cnnc1)
- Standard InChI
- InChI=1S/C8H8N4S/c1-7-2-3-13-8(7)4-11-12-5-9-10-6-12/h2-6H,1H3/b11-4+
- Stored Murcko scaffold
- n1ncn(N=Cc2sccc2)c1
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.
- 1925271#15852
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 192.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.22
- 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 · 26661685