Molecule card · MolClass #26216
849770
849770: 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
- 849770Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26216
- InChIKey
- FKFDWNGCNQVMRB-UHFFFAOYSA-N
- Canonical SMILES
- N=C1c2ccccc2(NC(N1(N))=S)
- Standard InChI
- InChI=1S/C8H8N4S/c9-7-5-3-1-2-4-6(5)11-8(13)12(7)10/h1-4,9H,10H2,(H,11,13)
- Stored Murcko scaffold
- [N]1[CH]Nc2ccccc2[CH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 192.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.783
- 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 · 849770