Molecule card · MolClass #35325
14729702
14729702: 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
- 14729702Antifungal Pump Inhibitors · compound_name14729702Mitochondrial Fusion · compound_name
- MolClass ID
- 35325
- InChIKey
- LPIWIHWQKBLURN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(N=C(OC(=N1)N2CCCCC2)c3cccnc3)C(F)(F)F
- Standard InChI
- InChI=1S/C17H19F3N4O3/c1-2-26-14(25)16(17(18,19)20)22-13(12-7-6-8-21-11-12)27-15(23-16)24-9-4-3-5-10-24/h6-8,11H,2-5,9-10H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2=NCN=C(O2)N3CCCCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.041
- 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 · 14729702
Mitochondrial Fusion
Dataset #19 · 14729702