Molecule card · MolClass #28179
7974453
7974453: 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
- 7974453Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28179
- InChIKey
- AOZGGHRAXALBMM-VURMDHGXSA-N
- Canonical SMILES
- CCOC(=O)C=1C(C)=NC(=CN(C)C)C=1(O)
- Standard InChI
- InChI=1S/C11H16N2O3/c1-5-16-11(15)9-7(2)12-8(10(9)14)6-13(3)4/h6,14H,5H2,1-4H3/b8-6-
- Stored Murcko scaffold
- N=1[CH]C=CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.61
- 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 · 7974453