Molecule card · MolClass #32890
852180
852180: 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
- 852180Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32890
- InChIKey
- OZGSLSBBAKQNJL-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c5nc(O)c(CNCc2ccc3OCOc3(c2))cc45
- Standard InChI
- InChI=1S/C22H20N4O3/c1-14-18-10-16(12-23-11-15-7-8-19-20(9-15)29-13-28-19)22(27)24-21(18)26(25-14)17-5-3-2-4-6-17/h2-10,23H,11-13H2,1H3,(H,24,27)
- Stored Murcko scaffold
- n1cc(cc2cnn(-c3ccccc3)c12)CNCc4ccc5OCOc5c4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.638
- 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 · 852180