Molecule card · MolClass #31523
4261765
4261765: 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
- 4261765Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31523
- InChIKey
- WFRPCMTYTZUBRF-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2nc1ccccc1c3nc(N)nn23
- Standard InChI
- InChI=1S/C12H13N5/c1-2-5-10-14-9-7-4-3-6-8(9)11-15-12(13)16-17(10)11/h3-4,6-7H,2,5H2,1H3,(H2,13,16)
- Stored Murcko scaffold
- n1cnn2cnc3ccccc3c12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.84
- 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 · 4261765