Molecule card · MolClass #32381
47198172
47198172: 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
- 47198172Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32381
- InChIKey
- ICFJUQDDZCSZKJ-CAOOACKPSA-N
- Canonical SMILES
- COc3ccc1ccccc1c3(C=Nn2cnnc2)
- Standard InChI
- InChI=1S/C14H12N4O/c1-19-14-7-6-11-4-2-3-5-12(11)13(14)8-17-18-9-15-16-10-18/h2-10H,1H3/b17-8+
- Stored Murcko scaffold
- n1ncn(N=Cc2cccc3ccccc23)c1
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.
- 2061170#15139
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.158
- 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 · 47198172