Molecule card · MolClass #27019
26659193
26659193: 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
- 26659193Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27019
- InChIKey
- ODRWBZAABDXWPM-UHFFFAOYSA-N
- Canonical SMILES
- CC2C1(C)(OCC(C#N)(C(=N)O1)C2(C#N)(C#N))
- Standard InChI
- InChI=1S/C11H10N4O2/c1-7-9(2)16-6-11(5-14,8(15)17-9)10(7,3-12)4-13/h7,15H,6H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C2COC1CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.116
- 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 · 26659193