Molecule card · MolClass #35316
14730456
14730456: 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
- 14730456Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35316
- InChIKey
- ZJPUJVTVFVREFY-MHWRWJLKSA-N
- Canonical SMILES
- COc3cc(C(C#N)=Cc2cccc1ccccc12)c(cc3(OC))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H16N2O4/c1-26-20-11-18(19(23(24)25)12-21(20)27-2)16(13-22)10-15-8-5-7-14-6-3-4-9-17(14)15/h3-12H,1-2H3/b16-10+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2cccc3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.595
- 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 · 14730456