Molecule card · MolClass #26995
24780966
24780966: 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
- 24780966Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26995
- InChIKey
- HUMKUXBAFMLQRG-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CONc1ncnc2nonc12)cc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H10N6O5/c1-21-9-3-2-7(4-8(9)18(19)20)5-22-16-11-10-12(14-6-13-11)17-23-15-10/h2-4,6H,5H2,1H3,(H,13,14,16,17)
- Stored Murcko scaffold
- n1onc2c1ncnc2NOCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.622
- 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 · 24780966