Molecule card · MolClass #29904
26729532
26729532: 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
- 26729532Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29904
- InChIKey
- QCIUVDYZQNETIG-XYOKQWHBSA-N
- Canonical SMILES
- O=C3C1CCN(CC1)C3(=Cc2cccnc2)
- Standard InChI
- InChI=1S/C13H14N2O/c16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5-14-9-10/h1-2,5,8-9,11H,3-4,6-7H2/b12-8+
- Stored Murcko scaffold
- n1cccc(c1)C=C2[CH]C3CCN2CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.569
- 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 · 26729532