Molecule card · MolClass #27355
24802781
24802781: 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
- 24802781Antifungal Pump Inhibitors · compound_name24802781Mitochondrial Fusion · compound_name
- MolClass ID
- 27355
- InChIKey
- NNCJNZLSIUWYRF-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CC1)C2CC(n3nc(cc3(N2))C(=O)O)C(F)(F)F
- Standard InChI
- InChI=1S/C12H14F3N3O2/c1-11(2-3-11)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,2-3,5H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1ccc2NC(CCn12)C3CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.382
- 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 · 24802781
Mitochondrial Fusion
Dataset #19 · 24802781