Molecule card · MolClass #26626
24816913
24816913: 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
- 24816913Antifungal Pump Inhibitors · compound_name24816913Mitochondrial Fusion · compound_name
- MolClass ID
- 26626
- InChIKey
- VZNRVFRXOPLSDG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc2nc1c(F)cc(F)cc1s2)C3=COCCO3
- Standard InChI
- InChI=1S/C12H9F2N3O3S/c13-6-3-7(14)10-9(4-6)21-12(15-10)17-16-11(18)8-5-19-1-2-20-8/h3-5H,1-2H2,(H,15,17)(H,16,18)
- Stored Murcko scaffold
- n1c(sc2ccccc12)NN[CH]C=3OCCOC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.189
- 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 · 24816913
Mitochondrial Fusion
Dataset #19 · 24816913