Molecule card · MolClass #26276
26729254
26729254: 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
- 26729254Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26276
- InChIKey
- AZTYZDRZZKPVAJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3noc(C)c3(c2ccnn2(C(=O)c1ccc(C)cc1))
- Standard InChI
- InChI=1S/C17H15N3O4/c1-10-4-6-12(7-5-10)16(21)20-13(8-9-18-20)14-11(2)24-19-15(14)17(22)23-3/h4-9H,1-3H3
- Stored Murcko scaffold
- n1occ(c1)-c2ccnn2[CH]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
- 4
- 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
- 87.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.196
- 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 · 26729254