Molecule card · MolClass #34072
22414223
22414223: 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
- 22414223Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34072
- InChIKey
- HGNCCFWWBKGFFI-OBGWFSINSA-N
- Canonical SMILES
- COC(O)=C3C(C)=NC=1CC(C)(C)CC(=O)C=1C3(c2cnn(C)c2(C))
- Standard InChI
- InChI=1S/C19H25N3O3/c1-10-15(18(24)25-6)16(12-9-20-22(5)11(12)2)17-13(21-10)7-19(3,4)8-14(17)23/h9,16,24H,7-8H2,1-6H3/b18-15+
- Stored Murcko scaffold
- n1cc(c[nH]1)C2[CH]C=NC3=C2[CH]CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.96
- 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 · 22414223