Molecule card · MolClass #26741
24820058
24820058: 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
- 24820058Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26741
- InChIKey
- CCGXRZZXIPUYFP-LZYBPNLTSA-N
- Canonical SMILES
- Cc1ccc(cc1)CON=CC2=C(O)C=C(C)OC2(=O)
- Standard InChI
- InChI=1S/C15H15NO4/c1-10-3-5-12(6-4-10)9-19-16-8-13-14(17)7-11(2)20-15(13)18/h3-8,17H,9H2,1-2H3/b16-8+
- Stored Murcko scaffold
- N(OCc1ccccc1)=CC=2[CH]OC=CC2
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
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.172
- 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 · 24820058