Molecule card · MolClass #32277
26660339
26660339: 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
- 26660339Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32277
- InChIKey
- LRQXXWJXOPFLAH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)ON=C(Nc1ccccc1)c2nonc2(N)
- Standard InChI
- InChI=1S/C11H11N5O3/c1-7(17)18-16-11(9-10(12)15-19-14-9)13-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,15)(H,13,16)
- Stored Murcko scaffold
- n1onc(c1)[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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.371
- 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 · 26660339