Molecule card · MolClass #33971
863482
863482: 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
- 863482Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33971
- InChIKey
- ZFCGDPQASUVSQZ-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c3c(cn(CCCN1CCOCC1)c3(c2ccccc2))N(C)C4(=O)
- Standard InChI
- InChI=1S/C21H26N4O3/c1-22-17-15-25(10-6-9-24-11-13-28-14-12-24)19(16-7-4-3-5-8-16)18(17)20(26)23(2)21(22)27/h3-5,7-8,15H,6,9-14H2,1-2H3
- Stored Murcko scaffold
- n1cnc2cn(c(-c3ccccc3)c2c1)CCCN4CCOCC4
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
- 58.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.032
- 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 · 863482