Molecule card · MolClass #29352
17402851
17402851: 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
- 17402851Antifungal Pump Inhibitors · compound_name17402851Mitochondrial Fusion · compound_name
- MolClass ID
- 29352
- InChIKey
- CGLIIYBBCMOVFY-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c2nn(cc2(c1ccccc1))C(=O)Nc3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C19H17F3N4O/c1-25(2)17-16(13-7-4-3-5-8-13)12-26(24-17)18(27)23-15-10-6-9-14(11-15)19(20,21)22/h3-12H,1-2H3,(H,23,27)
- Stored Murcko scaffold
- n1cc(cn1[CH]Nc2ccccc2)-c3ccccc3
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
- 4
- 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
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.882
- 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 · 17402851
Mitochondrial Fusion
Dataset #19 · 17402851