Molecule card · MolClass #26551
85149123
85149123: 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
- 85149123Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26551
- InChIKey
- KJPRRYLWRCCZJP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C45(OCCN5(CCn3nc2ccccc2c34))
- Standard InChI
- InChI=1S/C19H19N3O/c1-14-6-8-15(9-7-14)19-18-16-4-2-3-5-17(16)20-22(18)11-10-21(19)12-13-23-19/h2-9H,10-13H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2c3n1CCN4CCOC34c5ccccc5
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
- 30.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.996
- 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 · 85149123