Molecule card · MolClass #27938
3713964
3713964: 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
- 3713964Antifungal Pump Inhibitors · compound_name3713964Mitochondrial Fusion · compound_name
- MolClass ID
- 27938
- InChIKey
- JDKULFQGLGJMRQ-UHFFFAOYSA-N
- Canonical SMILES
- Fc2ccc3nc1CCCCCCn1c3(c2(F))
- Standard InChI
- InChI=1S/C13H14F2N2/c14-9-6-7-10-13(12(9)15)17-8-4-2-1-3-5-11(17)16-10/h6-7H,1-5,8H2
- Stored Murcko scaffold
- n1c2ccccc2n3c1CCCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.466
- 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 · 3713964
Mitochondrial Fusion
Dataset #19 · 3713964