Molecule card · MolClass #25982
852174
852174: 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
- 852174Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25982
- InChIKey
- ZBNKICCIUZBYMP-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C2CN(CCc1ccccc1)CNC2N(C)C3(=O)
- Standard InChI
- InChI=1S/C16H22N4O2/c1-18-14-13(15(21)19(2)16(18)22)10-20(11-17-14)9-8-12-6-4-3-5-7-12/h3-7,13-14,17H,8-11H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH][N]C2NCN(CCc3ccccc3)CC2[CH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.43
- 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 · 852174