Molecule card · MolClass #25639
47200193
47200193: 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
- 47200193Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25639
- InChIKey
- VMPGVHKBLOOJQA-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1nnn2c3cccc(F)c3(c(N)nc12)
- Standard InChI
- InChI=1S/C10H5FN6/c11-5-2-1-3-7-8(5)9(13)14-10-6(4-12)15-16-17(7)10/h1-3H,(H2,13,14)
- Stored Murcko scaffold
- n1nn2c(ncc3ccccc32)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.424
- 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 · 47200193