Molecule card · MolClass #28499
22411852
22411852: 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
- 22411852Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28499
- InChIKey
- KUOCNEWJDWSGGC-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C2CCC4(C)(c3nc1ccccc1[n+]([O-])c23))
- Standard InChI
- InChI=1S/C16H18N2O/c1-15(2)10-8-9-16(15,3)14-13(10)18(19)12-7-5-4-6-11(12)17-14/h4-7,10H,8-9H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2[nH+]c3c1C4CCC3C4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.526
- 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 · 22411852