Molecule card · MolClass #27877
26659388
26659388: 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
- 26659388Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27877
- InChIKey
- PERGIMFAIDAJHC-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC2(C)(OC(=N)C1(C#N)C2(C#N)(C#N)))
- Standard InChI
- InChI=1S/C12H12N4O/c1-9(2)4-10(3)11(5-13,6-14)12(9,7-15)8(16)17-10/h16H,4H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C2CCC1C2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.112
- 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 · 26659388