Molecule card · MolClass #30171
4244304
4244304: 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
- 4244304Antifungal Pump Inhibitors · compound_name4244304Mitochondrial Fusion · compound_name
- MolClass ID
- 30171
- InChIKey
- IWGBPRQEMFHACJ-UHFFFAOYSA-N
- Canonical SMILES
- [O-][n+]3c1CCCCc1[n+]([O-])c2cc(c(F)cc23)N4CCCC4
- Standard InChI
- InChI=1S/C16H18FN3O2/c17-11-9-15-16(10-14(11)18-7-3-4-8-18)20(22)13-6-2-1-5-12(13)19(15)21/h9-10H,1-8H2
- Stored Murcko scaffold
- c1cc2[nH+]c3c([nH+]c2cc1N4CCCC4)CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.884
- 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 · 4244304
Mitochondrial Fusion
Dataset #19 · 4244304