Molecule card · MolClass #29080
26665302
26665302: 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
- 26665302Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29080
- InChIKey
- FICGKGCVBUDYGM-PKNBQFBNSA-N
- Canonical SMILES
- CCNc1nn2ccccc2(c1(C=C(C#N)C(=O)OCC))
- Standard InChI
- InChI=1S/C15H16N4O2/c1-3-17-14-12(9-11(10-16)15(20)21-4-2)13-7-5-6-8-19(13)18-14/h5-9H,3-4H2,1-2H3,(H,17,18)/b11-9+
- Stored Murcko scaffold
- n1ccc2ccccn12
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.
- LOPAC 00968#541
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.164
- 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 · 26665302