Molecule card · MolClass #27117
26657868
26657868: 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
- 26657868Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27117
- InChIKey
- HRFUJFXTUJVSIE-UHFFFAOYSA-N
- Canonical SMILES
- OCC2(CO)(COC(=O)C(NNc1ccccc1[N+](=O)[O-])=N2)
- Standard InChI
- InChI=1S/C12H14N4O6/c17-5-12(6-18)7-22-11(19)10(13-12)15-14-8-3-1-2-4-9(8)16(20)21/h1-4,14,17-18H,5-7H2,(H,13,15)
- Stored Murcko scaffold
- N1=C([CH]OCC1)NNc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.282
- 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 · 26657868