Molecule card · MolClass #30681
26729582
26729582: 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
- 26729582Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30681
- InChIKey
- WFOCAVFPAYVMSE-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)c2ccc(Oc1cc(cc(c1)Cl)Cl)o2
- Standard InChI
- InChI=1S/C11H8Cl2N2O3/c12-6-3-7(13)5-8(4-6)17-10-2-1-9(18-10)11(16)15-14/h1-5H,14H2,(H,15,16)
- Stored Murcko scaffold
- o1cccc1Oc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.099 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.346
- 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 · 26729582