Molecule card · MolClass #26489
849594
849594: 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
- 849594Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26489
- InChIKey
- AHGHATWKVZDPSC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2ncn1c2(C(=O)OC1(C)(C))
- Standard InChI
- InChI=1S/C10H12N2O4/c1-4-15-8(13)6-7-9(14)16-10(2,3)12(7)5-11-6/h5H,4H2,1-3H3
- Stored Murcko scaffold
- n1cc2[CH]OCn2c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.702
- 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 · 849594