Molecule card · MolClass #30684
49679605
49679605: 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
- 49679605Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30684
- InChIKey
- FYTBEPMFYXFJKF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)nc(c3nnc(n23)S)S
- Standard InChI
- InChI=1S/C9H6N4S2/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)
- Stored Murcko scaffold
- n1nc2cnc3ccccc3n2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.822
- 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 · 49679605