Molecule card · MolClass #31889
14718777
14718777: 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
- 14718777Antifungal Pump Inhibitors · compound_name14718777Mitochondrial Fusion · compound_name
- MolClass ID
- 31889
- InChIKey
- NEUPISODXRZESQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(nn3(CC(=O)Nc1ccc(c2cccnc12)Br))C(F)(F)F
- Standard InChI
- InChI=1S/C16H12BrF3N4O/c1-9-7-13(16(18,19)20)23-24(9)8-14(25)22-12-5-4-11(17)10-3-2-6-21-15(10)12/h2-7H,8H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1cccc2cccc(N[CH]Cn3nccc3)c12
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.192 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.352
- 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 · 14718777
Mitochondrial Fusion
Dataset #19 · 14718777