Molecule card · MolClass #34380
49668523
49668523: 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
- 49668523Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34380
- InChIKey
- FXIJTSFMCCPXTR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)CC(=O)C(=O)Nc2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C17H14ClNO4/c1-23-14-8-2-11(3-9-14)15(20)10-16(21)17(22)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[CH][CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.751 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.227
- 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 · 49668523