Molecule card · MolClass #34237
49817649
49817649: 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
- 49817649Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34237
- InChIKey
- WQJSMSMBMZXHMY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)CN3C(=O)NC2(CCCCCC2)C3(=O)
- Standard InChI
- InChI=1S/C18H22N2O4/c1-24-14-8-6-13(7-9-14)15(21)12-20-16(22)18(19-17(20)23)10-4-2-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,19,23)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CN2[CH]NC3([CH]2)CCCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.679
- 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 · 49817649