Molecule card · MolClass #25778
24809578
24809578: 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
- 24809578Antifungal Pump Inhibitors · compound_name24809578Mitochondrial Fusion · compound_name
- MolClass ID
- 25778
- InChIKey
- JZZNPBBMAKEWGI-UHFFFAOYSA-N
- Canonical SMILES
- NC=2Cc1ncnn1C(=NN=2)N3N=C(CC3(O)C(F)(F)F)c4ccco4
- Standard InChI
- InChI=1S/C13H11F3N8O2/c14-13(15,16)12(25)5-7(8-2-1-3-26-8)22-24(12)11-21-20-9(17)4-10-18-6-19-23(10)11/h1-3,6,25H,4-5H2,(H2,17,20)
- Stored Murcko scaffold
- N=1N=C(n2ncnc2CC1)N3N=C(c4occc4)CC3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.34
- 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 · 24809578
Mitochondrial Fusion
Dataset #19 · 24809578