Molecule card · MolClass #29022
49666043
49666043: 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
- 49666043Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29022
- InChIKey
- APZSXPHUGXBQJV-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc1c4(ncc2c(O)n(nc12)c3ccccc3)
- Standard InChI
- InChI=1S/C17H13N3O/c1-11-6-5-9-13-15(11)18-10-14-16(13)19-20(17(14)21)12-7-3-2-4-8-12/h2-10,21H,1H3
- Stored Murcko scaffold
- n1cc2cn(nc2c3ccccc13)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.246
- 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 · 49666043