Molecule card · MolClass #34641
24811890
24811890: 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
- 24811890Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34641
- InChIKey
- OFQCSQIZLSRFCD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n4cc(c2ccccc2)c3c(ncnc34)NN5CCOCC5
- Standard InChI
- InChI=1S/C23H23N5O2/c1-29-19-9-7-18(8-10-19)28-15-20(17-5-3-2-4-6-17)21-22(24-16-25-23(21)28)26-27-11-13-30-14-12-27/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)
- Stored Murcko scaffold
- n1cnc2c(c1NN3CCOCC3)c(cn2-c4ccccc4)-c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.114
- 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 · 24811890