Molecule card · MolClass #25860
24810096
24810096: 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
- 24810096Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25860
- InChIKey
- GFRINMJNUSPSGI-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NC3(O)(C(=O)c1ccccc1C3(O)(N2))
- Standard InChI
- InChI=1S/C10H8N2O4/c13-7-5-3-1-2-4-6(5)9(15)10(7,16)12-8(14)11-9/h1-4,15-16H,(H2,11,12,14)
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]C3N[CH]NC23
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.77
- 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 · 24810096