Molecule card · MolClass #27883
17387331
17387331: 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
- 17387331Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27883
- InChIKey
- Not recorded
- Canonical SMILES
- CC1CCCC(C1)=NNC(=O)c2cc(C)[nH]n2
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]ccc1[CH]NN=C2CCCCC2
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.
- 17387331#39552
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.057
- 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 · 17387331