Molecule card · MolClass #1392
Napelline
Napelline: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- NapellineFlucanozole Synergizer · compound_name56463071Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1392
- InChIKey
- AZAZKLKDEOMJBJ-XNCGQIBVSA-N
- Canonical SMILES
- CCN1CC6(C)(CCC(O)C25(C6(CC(C12)C34(CC(C(=C)C3(O))C(O)CC45))))
- Standard InChI
- InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1
- Stored Murcko scaffold
- [CH]1CC23CC1CCC2C45CCCC6CNC5C3CC64
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1
- 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.
Flucanozole Synergizer
Dataset #3 · Napelline
Antifungal Pump Inhibitors
Dataset #18 · 56463071