Molecule card · MolClass #30090
24819600
24819600: 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
- 24819600Antifungal Pump Inhibitors · compound_name24819600Mitochondrial Fusion · compound_name
- MolClass ID
- 30090
- InChIKey
- GLBJBXFOTOHOLE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(c1ccccc1)N(C)OC2(O)C(F)(F)F
- Standard InChI
- InChI=1S/C14H16F3NO4/c1-3-21-12(19)10-11(9-7-5-4-6-8-9)18(2)22-13(10,20)14(15,16)17/h4-8,10-11,20H,3H2,1-2H3
- Stored Murcko scaffold
- O1NC(c2ccccc2)CC1
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.
- 24819612#38400
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.84
- 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 · 24819600
Mitochondrial Fusion
Dataset #19 · 24819600