Molecule card · MolClass #30142
3717014
3717014: 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
- 3717014Antifungal Pump Inhibitors · compound_name3717014Mitochondrial Fusion · compound_name
- MolClass ID
- 30142
- InChIKey
- HGPPXJSOLYLIPG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)n3nc(C)c2c(cc(C)nc23)C(F)F
- Standard InChI
- InChI=1S/C15H15F2N5/c1-7-5-8(2)20-15(19-7)22-14-12(10(4)21-22)11(13(16)17)6-9(3)18-14/h5-6,13H,1-4H3
- Stored Murcko scaffold
- n1cccnc1-n2ncc3cccnc32
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.
- 16953170#45733
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.159
- 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 · 3717014
Mitochondrial Fusion
Dataset #19 · 3717014