Molecule card · MolClass #32878
850646
850646: 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
- 850646Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32878
- InChIKey
- YJYSCMCMBOFWSK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2nc(O)c(cc2(c1))c5nc3c(C)cccn3c5(NCc4ccco4)
- Standard InChI
- InChI=1S/C23H20N4O2/c1-14-7-8-19-16(11-14)12-18(23(28)25-19)20-22(24-13-17-6-4-10-29-17)27-9-3-5-15(2)21(27)26-20/h3-12,24H,13H2,1-2H3,(H,25,28)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)-c3nc4ccccn4c3NCc5occc5
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.
- 14723661#44962
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.47
- 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 · 850646