Molecule card · MolClass #32905
49716558
49716558: 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
- 49716558Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32905
- InChIKey
- HTKJQHDMHBYBLA-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2cc(c(cc2(NN1CCCCC1))Oc3cc(F)cc(F)c3(F))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H15F3N4O5/c18-10-6-11(19)17(20)16(7-10)29-15-8-12(21-22-4-2-1-3-5-22)13(23(25)26)9-14(15)24(27)28/h6-9,21H,1-5H2
- Stored Murcko scaffold
- O(c1ccccc1)c2cccc(c2)NN3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.025
- 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 · 49716558