Molecule card · MolClass #27872
856238
856238: 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
- 856238Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27872
- InChIKey
- PGPXCCULVURNQV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc1nncn1c(Cc2ccccc2)n3
- Standard InChI
- InChI=1S/C13H12N4/c1-10-7-13-16-14-9-17(13)12(15-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3
- Stored Murcko scaffold
- n1nc2ccnc(n2c1)Cc3ccccc3
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
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.278
- 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 · 856238