Molecule card · MolClass #26858
4257666
4257666: 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
- 4257666Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26858
- InChIKey
- JDPDFXLPCVOESS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)n3ncc2c(ncnc23)N5CCc4ccccc45
- Standard InChI
- InChI=1S/C20H17N5/c1-14-5-4-7-16(11-14)25-20-17(12-23-25)19(21-13-22-20)24-10-9-15-6-2-3-8-18(15)24/h2-8,11-13H,9-10H2,1H3
- Stored Murcko scaffold
- n1cnc(c2cnn(-c3ccccc3)c12)N4c5ccccc5CC4
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
- 4
- 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
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.86
- 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 · 4257666