Molecule card · MolClass #29719
26659756
26659756: 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
- 26659756Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29719
- InChIKey
- HGMKBBRZPVVVKX-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)c2ccc3C(=O)c1ccccc1c4onc2c34)OC
- Standard InChI
- InChI=1S/C19H16N2O5/c1-24-14(25-2)9-20-19(23)13-8-7-12-15-16(13)21-26-18(15)11-6-4-3-5-10(11)17(12)22/h3-8,14H,9H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- n1oc2c3ccccc3cc4cccc1c42
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.
- 774975#10704
- 672470#10773
- 659226#10945
- COC(=O)c1ccc2c(=O)c3ccccc3c3onc1c32#152554
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.972
- 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 · 26659756