Molecule card · MolClass #28187
26662762
26662762: 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
- 26662762Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28187
- InChIKey
- DARRYBPJUZOVNI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1=NN(C(C)=O)C2C(=O)N(CC)C(=O)C12
- Standard InChI
- InChI=1S/C12H15N3O5/c1-4-14-10(17)7-8(12(19)20-5-2)13-15(6(3)16)9(7)11(14)18/h7,9H,4-5H2,1-3H3
- Stored Murcko scaffold
- N=1[N]C2[CH][N][CH]C2C1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.657
- 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 · 26662762