Molecule card · MolClass #30955
17386431
17386431: 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
- 17386431Antifungal Pump Inhibitors · compound_name17386431Mitochondrial Fusion · compound_name
- MolClass ID
- 30955
- InChIKey
- HQPSHRDERWBHLO-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(O)(N(N=1)C(=O)c2cccc(c2)Cn3nc(C)c(c3(C))[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C18H18F3N5O4/c1-10-8-17(28,18(19,20)21)25(22-10)16(27)14-6-4-5-13(7-14)9-24-12(3)15(26(29)30)11(2)23-24/h4-7,28H,8-9H2,1-3H3
- Stored Murcko scaffold
- n1cccn1Cc2cccc(c2)[CH]N3N=CCC3
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
- 5
- 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
- 113.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.207
- 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 · 17386431
Mitochondrial Fusion
Dataset #19 · 17386431