Molecule card · MolClass #27087
14727375
14727375: 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
- 14727375Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27087
- InChIKey
- SZZYPZMBQUIXRA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=NN(c1cccc(c1)Cl)C3=NC(CC(C)C)=C(C#N)C(=O)N23
- Standard InChI
- InChI=1S/C19H18ClN5O3/c1-4-28-18(27)16-23-25(13-7-5-6-12(20)9-13)19-22-15(8-11(2)3)14(10-21)17(26)24(16)19/h5-7,9,11H,4,8H2,1-3H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C=NN(c3ccccc3)C12
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.832 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.614
- 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 · 14727375