Molecule card · MolClass #29032
57260573
57260573: 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
- 57260573Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29032
- InChIKey
- LSNQBUHFLBFMMB-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1(CCCCC1)NC(=O)COC(=O)C2=COCCO2
- Standard InChI
- InChI=1S/C14H18N2O5/c15-10-14(4-2-1-3-5-14)16-12(17)9-21-13(18)11-8-19-6-7-20-11/h8H,1-7,9H2,(H,16,17)
- Stored Murcko scaffold
- O([CH]C=1OCCOC1)C[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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.793
- 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 · 57260573