Molecule card · MolClass #27316
22400931
22400931: 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
- 22400931Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27316
- InChIKey
- QIKHIDKUJVCERN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)Nc1nnnn1(CCC)
- Standard InChI
- InChI=1S/C9H17N5O/c1-3-5-6-8(15)10-9-11-12-13-14(9)7-4-2/h3-7H2,1-2H3,(H,10,11,13,15)
- Stored Murcko scaffold
- n1nc[nH]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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.128
- 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 · 22400931