Molecule card · MolClass #30926
26671293
26671293: 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
- 26671293Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30926
- InChIKey
- NRSPGAQLTQKASF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(N)sc1C(=O)N2N=N2
- Standard InChI
- InChI=1S/C5H5N5OS/c1-2-3(12-5(6)7-2)4(11)10-8-9-10/h1H3,(H2,6,7)
- Stored Murcko scaffold
- N1=NN1[CH]c2scnc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 183.192 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.709
- 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 · 26671293