Molecule card · MolClass #33566
26731652
26731652: 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
- 26731652Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33566
- InChIKey
- DAEOIJBSZRAGCG-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NOC(=O)Nc1ccccc1)c2ccno2
- Standard InChI
- InChI=1S/C11H10N4O3/c12-10(9-6-7-13-17-9)15-18-11(16)14-8-4-2-1-3-5-8/h1-7H,(H2,12,15)(H,14,16)
- Stored Murcko scaffold
- n1oc(cc1)[CH]NO[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.169
- 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 · 26731652