Molecule card · MolClass #32516
51089745
51089745: 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
- 51089745Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32516
- InChIKey
- RJAJHSYADHZMNA-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CNC(=O)N1C(=O)c2ccccc2
- Standard InChI
- InChI=1S/C11H8N2O3/c14-9-6-7-12-11(16)13(9)10(15)8-4-2-1-3-5-8/h1-7H,(H,12,16)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2[CH]C=CN[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.283
- 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 · 51089745