Molecule card · MolClass #17042
1942731
1942731: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 47203088Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 17042
- InChIKey
- UZDHGVRQECLHEU-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ncnc4Oc1ncnc(O)c1C(c2ccc(cc2)Cl)c34
- Standard InChI
- InChI=1S/C15H9ClN4O3/c16-8-3-1-7(2-4-8)9-10-12(21)17-5-19-14(10)23-15-11(9)13(22)18-6-20-15/h1-6,9H,(H,17,19,21)(H,18,20,22)
- Stored Murcko scaffold
- n1cnc2Oc3ncncc3C(c4ccccc4)c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.71 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.875
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1942731
Antifungal Pump Inhibitors
Dataset #18 · 47203088