Molecule card · MolClass #32486
17415578
17415578: 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
- 17415578Antifungal Pump Inhibitors · compound_name17415578Mitochondrial Fusion · compound_name
- MolClass ID
- 32486
- InChIKey
- PAVUUPCGSDKDRN-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1(F))CN3CCN4CCCC4(C3(C2CCCCC2))
- Standard InChI
- InChI=1S/C20H28F2N2/c21-17-9-8-15(13-18(17)22)14-24-12-11-23-10-4-7-19(23)20(24)16-5-2-1-3-6-16/h8-9,13,16,19-20H,1-7,10-12,14H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCN3CCCC3C2C4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.763
- 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 · 17415578
Mitochondrial Fusion
Dataset #19 · 17415578