Molecule card · MolClass #31848
4246357
4246357: 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
- 4246357Antifungal Pump Inhibitors · compound_name4246357Mitochondrial Fusion · compound_name
- MolClass ID
- 31848
- InChIKey
- ZIGVWNVPNJRUPW-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CC(CC(C)(C)N2(OC(=O)c1ccco1))NC(=O)C(F)(F)F)
- Standard InChI
- InChI=1S/C16H21F3N2O4/c1-14(2)8-10(20-13(23)16(17,18)19)9-15(3,4)21(14)25-12(22)11-6-5-7-24-11/h5-7,10H,8-9H2,1-4H3,(H,20,23)
- Stored Murcko scaffold
- o1cccc1[CH]ON2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.553
- 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 · 4246357
Mitochondrial Fusion
Dataset #19 · 4246357