Molecule card · MolClass #26063
24794106
24794106: 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
- 24794106Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26063
- InChIKey
- CRZKXAVOSBDDBX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ncn1)Sc2ncnc(N)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H8N6O2S/c1-5-2-6(12-3-11-5)18-9-7(15(16)17)8(10)13-4-14-9/h2-4H,1H3,(H2,10,13,14)
- Stored Murcko scaffold
- n1cnc(Sc2ncncc2)cc1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.785
- 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 · 24794106