Molecule card · MolClass #26321
17409444
17409444: 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
- 17409444Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26321
- InChIKey
- PBRNAOPFNXSPQA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccn(c1)c3nc4nccc(c2cccc(c2)Cl)n4(n3)
- Standard InChI
- InChI=1S/C15H10ClN5/c16-12-5-3-4-11(10-12)13-6-7-17-14-18-15(19-21(13)14)20-8-1-2-9-20/h1-10H
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)n3nc(nc13)-n4cccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.727 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.483
- 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 · 17409444