Molecule card · MolClass #27333
14727632
14727632: 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
- 14727632Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27333
- InChIKey
- QHQDIDIONQYSLD-SDNWHVSQSA-N
- Canonical SMILES
- Cc1ccc2C(CC(C)(C)Cc2(n1))=NO
- Standard InChI
- InChI=1S/C12H16N2O/c1-8-4-5-9-10(13-8)6-12(2,3)7-11(9)14-15/h4-5,15H,6-7H2,1-3H3/b14-11+
- Stored Murcko scaffold
- n1cccc2[CH]CCCc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.442
- 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 · 14727632