Molecule card · MolClass #33135
24810521
24810521: 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
- 24810521Antifungal Pump Inhibitors · compound_name24810521Mitochondrial Fusion · compound_name
- MolClass ID
- 33135
- InChIKey
- BDICKRFEIHXMIM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNC(=O)NC1(Oc2ccccc2(O1))C(F)(F)F
- Standard InChI
- InChI=1S/C13H15F3N2O3/c1-8(2)7-17-11(19)18-13(12(14,15)16)20-9-5-3-4-6-10(9)21-13/h3-6,8H,7H2,1-2H3,(H2,17,18,19)
- Stored Murcko scaffold
- O1c2ccccc2OC1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.322
- 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 · 24810521
Mitochondrial Fusion
Dataset #19 · 24810521