Molecule card · MolClass #32774
24800691
24800691: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24800691Antifungal Pump Inhibitors · compound_name24800691Mitochondrial Fusion · compound_name
- MolClass ID
- 32774
- InChIKey
- QGZBQKDNTGJNSX-JXAWBTAJSA-N
- Canonical SMILES
- OCCC2CN(CCN2(C1CCCC1))CC(=Cc3ccccc3)Cl
- Standard InChI
- InChI=1S/C20H29ClN2O/c21-18(14-17-6-2-1-3-7-17)15-22-11-12-23(19-8-4-5-9-19)20(16-22)10-13-24/h1-3,6-7,14,19-20,24H,4-5,8-13,15-16H2/b18-14-
- Stored Murcko scaffold
- c1ccc(cc1)C=CCN2CCN(CC2)C3CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.911 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.21
- 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 · 24800691
Mitochondrial Fusion
Dataset #19 · 24800691