Molecule card · MolClass #33383
849964
849964: 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
- 849964Antifungal Pump Inhibitors · compound_name849964Mitochondrial Fusion · compound_name
- MolClass ID
- 33383
- InChIKey
- DVARYMCFDJNTDD-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=O)C3C(NC(Cc1ccc(O)cc1)(C(=O)OC)C3(C2(=O)))c4ccccc4(F)
- Standard InChI
- InChI=1S/C23H23FN2O5/c1-3-26-20(28)17-18(21(26)29)23(22(30)31-2,12-13-8-10-14(27)11-9-13)25-19(17)15-6-4-5-7-16(15)24/h4-11,17-19,25,27H,3,12H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C2C([CH]1)C(NC2c3ccccc3)Cc4ccccc4
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.
- 846857#39825
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 95.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.668
- 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 · 849964
Mitochondrial Fusion
Dataset #19 · 849964