Molecule card · MolClass #27350
24821370
24821370: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24821370Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27350
- InChIKey
- ZEOXIFDXVDJUNA-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(Nc2nncn12)C(=O)Nc3ccc(F)cc3
- Standard InChI
- InChI=1S/C12H10FN5O2/c13-7-1-3-8(4-2-7)15-11(20)9-5-10(19)18-6-14-17-12(18)16-9/h1-4,6,9H,5H2,(H,15,20)(H,16,17)
- Stored Murcko scaffold
- n1nc2NC([CH]Nc3ccccc3)C[CH]n2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.086
- 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 · 24821370