Molecule card · MolClass #34765
26661765
26661765: 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
- 26661765Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34765
- InChIKey
- UBWSGNGJRNBCNX-SDNWHVSQSA-N
- Canonical SMILES
- CCOC(=O)C(C#N)=CC=1CCOC(C)(C)C=1N2CCOCC2
- Standard InChI
- InChI=1S/C17H24N2O4/c1-4-22-16(20)14(12-18)11-13-5-8-23-17(2,3)15(13)19-6-9-21-10-7-19/h11H,4-10H2,1-3H3/b14-11+
- Stored Murcko scaffold
- O1CC(=CCC1)N2CCOCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.022
- 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 · 26661765