Molecule card · MolClass #32694
17516568
17516568: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17516568Antifungal Pump Inhibitors · compound_name17516568Mitochondrial Fusion · compound_name
- MolClass ID
- 32694
- InChIKey
- GQTFFEULGUPLRB-UDWIEESQSA-N
- Canonical SMILES
- CN1CCN(CC1)C=NC=2CCN(N=2)c3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H20F3N5/c1-22-7-9-23(10-8-22)12-20-15-5-6-24(21-15)14-4-2-3-13(11-14)16(17,18)19/h2-4,11-12H,5-10H2,1H3/b20-12+
- Stored Murcko scaffold
- N(=CN1CCNCC1)C2=NN(c3ccccc3)CC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.829
- 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 · 17516568
Mitochondrial Fusion
Dataset #19 · 17516568