Molecule card · MolClass #17679
2061887
2061887: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 16953384Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 17679
- InChIKey
- GEFXCWOSHWXWKK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CC1)C2=COCCO2
- Standard InChI
- InChI=1S/C8H11NO3/c10-8(9-6-1-2-6)7-5-11-3-4-12-7/h5-6H,1-4H2,(H,9,10)
- Stored Murcko scaffold
- O1C=C(OCC1)[CH]NC2CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 169.178 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.559
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2061887
Antifungal Pump Inhibitors
Dataset #18 · 16953384