Molecule card · MolClass #32613
4246223
4246223: 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
- 4246223Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32613
- InChIKey
- IPRPRNPVFVJIDU-HUPOLGGESA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)N=C2C(O)=C(O)C2(=NCCCOC)
- Standard InChI
- InChI=1S/C16H25N3O5/c1-3-24-16(22)19-8-5-11(6-9-19)18-13-12(14(20)15(13)21)17-7-4-10-23-2/h11,20-21H,3-10H2,1-2H3/b17-12+,18-13-
- Stored Murcko scaffold
- [N]1CCC(N=C2[CH]C=C2)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.928
- 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 · 4246223