Molecule card · MolClass #33186
26670845
26670845: 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
- 26670845Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33186
- InChIKey
- FGUFIALMDULDPY-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(=O)C(=NNc2ccc1c(COC1(=O))c2)C(=O)N3
- Standard InChI
- InChI=1S/C12H8N4O5/c17-9-8(10(18)14-12(20)13-9)16-15-6-1-2-7-5(3-6)4-21-11(7)19/h1-3,15H,4H2,(H2,13,14,17,18,20)
- Stored Murcko scaffold
- N(Nc1ccc2[CH]OCc2c1)=C3[CH]N[CH]N[CH]3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.423
- 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 · 26670845