Molecule card · MolClass #34825
22414149
22414149: 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
- 22414149Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34825
- InChIKey
- KMGBPBCRMHXXEY-NVMNQCDNSA-N
- Canonical SMILES
- CCn2ncc(C=NNC(=O)COc1cc(C)cc(C)c1)c2(C)
- Standard InChI
- InChI=1S/C17H22N4O2/c1-5-21-14(4)15(10-19-21)9-18-20-17(22)11-23-16-7-12(2)6-13(3)8-16/h6-10H,5,11H2,1-4H3,(H,20,22)/b18-9-
- Stored Murcko scaffold
- n1cc(C=NN[CH]COc2ccccc2)c[nH]1
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
- 4
- 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
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.702
- 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 · 22414149