Molecule card · MolClass #26602
49647775
49647775: 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
- 49647775Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26602
- InChIKey
- BSIXKFWZOQKKGU-UHFFFAOYSA-N
- Canonical SMILES
- CC34(CCC1C(CCC2N(CCO)CCC12(C))C4(CCC3(O)))
- Standard InChI
- InChI=1S/C19H33NO2/c1-18-9-10-20(11-12-21)16(18)5-3-13-14-4-6-17(22)19(14,2)8-7-15(13)18/h13-17,21-22H,3-12H2,1-2H3
- Stored Murcko scaffold
- N1CCC2C1CCC3C4CCCC4CCC23
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.757
- 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 · 49647775