Molecule card · MolClass #25586
85201622
85201622: 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
- 85201622Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25586
- InChIKey
- GSEIIUKWEHSUKU-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)C45(OCCN5(CCn3c4(c2ccccc2[n+]3([O-]))))
- Standard InChI
- InChI=1S/C19H16N4O2/c20-13-14-5-7-15(8-6-14)19-18-16-3-1-2-4-17(16)23(24)22(18)10-9-21(19)11-12-25-19/h1-8H,9-12H2
- Stored Murcko scaffold
- O1CCN2CCn3[nH+]c4ccccc4c3C12c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.743
- 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 · 85201622