Molecule card · MolClass #28989
7975828
7975828: 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
- 7975828Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28989
- InChIKey
- JUNGIIRDJZOEDT-FMIVXFBMSA-N
- Canonical SMILES
- N#CN=C1CCCCCN1(CC(N)=O)
- Standard InChI
- InChI=1S/C9H14N4O/c10-7-12-9-4-2-1-3-5-13(9)6-8(11)14/h1-6H2,(H2,11,14)/b12-9+
- Stored Murcko scaffold
- [CH]1NCCCCC1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.109
- 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 · 7975828