Molecule card · MolClass #34447
49826994
49826994: 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
- 49826994Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34447
- InChIKey
- AWYFCSUVODLPDD-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)NC(=O)c2ccc(cc2)NC(=O)c3ccco3
- Standard InChI
- InChI=1S/C20H16N2O5/c1-26-20(25)14-6-10-15(11-7-14)21-18(23)13-4-8-16(9-5-13)22-19(24)17-3-2-12-27-17/h2-12H,1H3,(H,21,23)(H,22,24)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccc(cc2)[CH]Nc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.6
- 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 · 49826994