Molecule card · MolClass #34408
49647875
49647875: 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
- 49647875Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34408
- InChIKey
- QOXRKGCSOOOUCE-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc(cc1)c3nc2ccccc2c(n3)N4CCN(C)CC4
- Standard InChI
- InChI=1S/C22H26N4O/c1-3-16-27-18-10-8-17(9-11-18)21-23-20-7-5-4-6-19(20)22(24-21)26-14-12-25(2)13-15-26/h4-11H,3,12-16H2,1-2H3
- Stored Murcko scaffold
- n1c(nc(c2ccccc12)N3CCNCC3)-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.509
- 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 · 49647875