Molecule card · MolClass #34070
17505816
17505816: 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
- 17505816Antifungal Pump Inhibitors · compound_name17505816Mitochondrial Fusion · compound_name
- MolClass ID
- 34070
- InChIKey
- FNBUNMGBYSZVCD-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(O)c3c(n1)c2c(cc(nc2s3)c4ccccc4)C(F)(F)F
- Standard InChI
- InChI=1S/C17H9F3N2O2S/c18-17(19,20)9-6-10(8-4-2-1-3-5-8)21-16-13(9)14-15(25-16)11(23)7-12(24)22-14/h1-7H,(H2,22,23,24)
- Stored Murcko scaffold
- n1cccc2sc3nc(ccc3c12)-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.679
- 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 · 17505816
Mitochondrial Fusion
Dataset #19 · 17505816