Molecule card · MolClass #17070
1205986
1205986: 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
- 7973447Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 17070
- InChIKey
- ICXADQHBWHLSCI-UHFFFAOYSA-N
- Canonical SMILES
- COC2c3ccccc3(NC1OC(CC12)C(C)(O)COC(C)=O)
- Standard InChI
- InChI=1S/C17H19NO5/c1-10(19)22-9-17(2,20)14-8-12-15(21-3)11-6-4-5-7-13(11)18-16(12)23-14/h4-7,14,20H,8-9H2,1-3H3
- Stored Murcko scaffold
- n1c2OCCc2cc3ccccc13
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.
- LOPAC 00851#373
- 83-95-4#6019
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.165
- 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 · 1205986
Antifungal Pump Inhibitors
Dataset #18 · 7973447