Molecule card · MolClass #27331
24836155
24836155: 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
- 24836155Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27331
- InChIKey
- DJCZMDVKQMIRJS-UHFFFAOYSA-O
- Canonical SMILES
- Oc2ccccc2(C=N[n+]1ccccc1)
- Standard InChI
- InChI=1S/C12H10N2O/c15-12-7-3-2-6-11(12)10-13-14-8-4-1-5-9-14/h1-10H/p+1
- Stored Murcko scaffold
- N(=Cc1ccccc1)[n+]2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.689
- 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 · 24836155