Molecule card · MolClass #33846
49722251
49722251: 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
- 49722251Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33846
- InChIKey
- ALRJFDJUWBNIHC-UHFFFAOYSA-N
- Canonical SMILES
- CCC2=NN(CC(=O)N1CCN(CC)CC1)C(=O)c3cccn23
- Standard InChI
- InChI=1S/C16H23N5O2/c1-3-14-17-21(16(23)13-6-5-7-20(13)14)12-15(22)19-10-8-18(4-2)9-11-19/h5-7H,3-4,8-12H2,1-2H3
- Stored Murcko scaffold
- N1=Cn2cccc2[CH]N1C[CH]N3CCNCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.533
- 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 · 49722251