Molecule card · MolClass #34778
26658056
26658056: 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
- 26658056Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34778
- InChIKey
- JHCUVIITMWAMET-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)COC(=O)c2ccccc2(NC(=O)c1ccco1)
- Standard InChI
- InChI=1S/C15H14N2O5/c1-16-13(18)9-22-15(20)10-5-2-3-6-11(10)17-14(19)12-7-4-8-21-12/h2-8H,9H2,1H3,(H,16,18)(H,17,19)
- Stored Murcko scaffold
- o1cccc1[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.
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
- 302.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.23
- 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 · 26658056