Molecule card · MolClass #28028
863343
863343: 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
- 863343Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28028
- InChIKey
- ORDIKUWCJMTNKM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)n5ncc2c5(ncn3nc(nc23)c4ccco4)
- Standard InChI
- InChI=1S/C18H14N6O/c1-11-5-6-14(12(2)8-11)24-17-13(9-20-24)18-21-16(15-4-3-7-25-15)22-23(18)10-19-17/h3-10H,1-2H3
- Stored Murcko scaffold
- n1cn2nc(nc2c3cnn(c13)-c4ccccc4)-c5occc5
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.534
- 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 · 863343