Molecule card · MolClass #26254
26730379
26730379: 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
- 26730379Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26254
- InChIKey
- HFXDRJWHBIQAKW-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)NN(CCO)C1(=O)
- Standard InChI
- InChI=1S/C7H10N2O3/c1-5-4-6(11)8-9(2-3-10)7(5)12/h4,10H,2-3H2,1H3,(H,8,11)
- Stored Murcko scaffold
- [N]1[CH]C=C[CH]N1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.166 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.444
- 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 · 26730379