Molecule card · MolClass #27989
3714697
3714697: 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
- 3714697Antifungal Pump Inhibitors · compound_name3714697Mitochondrial Fusion · compound_name
- MolClass ID
- 27989
- InChIKey
- XNCAHBMQBMRAQH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc(C)c2c(c1ccccc1C2(F)(F))c3C(F)(F)F
- Standard InChI
- InChI=1S/C15H10F5N/c1-7-12-11(13(8(2)21-7)15(18,19)20)9-5-3-4-6-10(9)14(12,16)17/h3-6H,1-2H3
- Stored Murcko scaffold
- n1ccc2-c3ccccc3Cc2c1
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.
- 49641537#27098
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.753
- 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 · 3714697
Mitochondrial Fusion
Dataset #19 · 3714697