Molecule card · MolClass #26127
24804268
24804268: 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
- 24804268Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26127
- InChIKey
- DJSHWXLZXVHQLZ-UHFFFAOYSA-N
- Canonical SMILES
- OCCc1cnc2c(c(nn2(c1))C(=O)O)Cl
- Standard InChI
- InChI=1S/C9H8ClN3O3/c10-6-7(9(15)16)12-13-4-5(1-2-14)3-11-8(6)13/h3-4,14H,1-2H2,(H,15,16)
- Stored Murcko scaffold
- n1cccn2nccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.631 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.004
- 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 · 24804268