Molecule card · MolClass #30085
17402426
17402426: 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
- 17402426Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30085
- InChIKey
- BYZVOSQYKHOXMK-MDZDMXLPSA-N
- Canonical SMILES
- CCOC(=O)C(C)N2N=C(C=Cc1ccccc1)C=CC2(=O)
- Standard InChI
- InChI=1S/C17H18N2O3/c1-3-22-17(21)13(2)19-16(20)12-11-15(18-19)10-9-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/b10-9+
- Stored Murcko scaffold
- n1nc(ccc1)C=Cc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.98
- 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 · 17402426