Molecule card · MolClass #27219
24820242
24820242: 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
- 24820242Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27219
- InChIKey
- SOGBADBYQLNDFU-QGMBQPNBSA-N
- Canonical SMILES
- CC=2NC(=O)CC(C=NOCc1ccc(cc1)Cl)C=2(C#N)
- Standard InChI
- InChI=1S/C15H14ClN3O2/c1-10-14(7-17)12(6-15(20)19-10)8-18-21-9-11-2-4-13(16)5-3-11/h2-5,8,12H,6,9H2,1H3,(H,19,20)/b18-8+
- Stored Murcko scaffold
- N(OCc1ccccc1)=CC2C=CN[CH]C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.744 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.256
- 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 · 24820242