Molecule card · MolClass #32759
24793483
24793483: 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
- 24793483Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32759
- InChIKey
- VOPDQMLMACHQPG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ncnc(n1)Nc2cccc(c2Cl)Cl
- Standard InChI
- InChI=1S/C9H7Cl2N5/c10-5-2-1-3-6(7(5)11)15-9-14-4-13-8(12)16-9/h1-4H,(H3,12,13,14,15,16)
- Stored Murcko scaffold
- n1cnc(nc1)Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.092 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.994
- 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 · 24793483