Molecule card · MolClass #33941
17515739
17515739: 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
- 17515739Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33941
- InChIKey
- JAOKEUBEZGGCLU-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc(ccc4(Oc3ncnc2c3(cnn2(c1cccc(c1)Cl))))C(C)=O
- Standard InChI
- InChI=1S/C20H15ClN4O3/c1-12(26)13-6-7-17(18(8-13)27-2)28-20-16-10-24-25(19(16)22-11-23-20)15-5-3-4-14(21)9-15/h3-11H,1-2H3
- Stored Murcko scaffold
- n1cnc2c(cnn2-c3ccccc3)c1Oc4ccccc4
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
- 79.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.812 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.309
- 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 · 17515739