Molecule card · MolClass #25961
47195481
47195481: 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
- 47195481Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25961
- InChIKey
- ZYVQTKBBWVJLQR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]1ccccn1)c2ccccc2
- Standard InChI
- InChI=1S/C12H11N2O/c15-12(11-6-2-1-3-7-11)10-14-9-5-4-8-13-14/h1-9H,10H2/q+1
- Stored Murcko scaffold
- n1cccc[n+]1C[CH]c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.761
- 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 · 47195481