Molecule card · MolClass #32598
17410174
17410174: 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
- 17410174Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32598
- InChIKey
- AHDXPHDEIXPHPG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3(NOC2C(=O)N(c1ccccc1)C(=O)C23)(C(=O)OC)
- Standard InChI
- InChI=1S/C15H14N2O7/c1-22-13(20)15(14(21)23-2)9-10(24-16-15)12(19)17(11(9)18)8-6-4-3-5-7-8/h3-7,9-10,16H,1-2H3
- Stored Murcko scaffold
- O1NCC2[CH]N([CH]C12)c3ccccc3
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
- 7
- 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
- 111.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.311
- 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 · 17410174