Molecule card · MolClass #35230
14746903
14746903: 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
- 14746903Antifungal Pump Inhibitors · compound_name14746903Mitochondrial Fusion · compound_name
- MolClass ID
- 35230
- InChIKey
- QIAZOMBRXDRAMB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2c(c1CCCCc1s2)C(c3ccc(cc3)Cl)N4CCOCC4
- Standard InChI
- InChI=1S/C21H25ClN2O2S/c1-14(25)23-21-19(17-4-2-3-5-18(17)27-21)20(24-10-12-26-13-11-24)15-6-8-16(22)9-7-15/h6-9,20H,2-5,10-13H2,1H3,(H,23,25)
- Stored Murcko scaffold
- O1CCN(CC1)C(c2ccccc2)c3csc4c3CCCC4
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
- 4
- 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
- 69.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.955 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.813
- 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 · 14746903
Mitochondrial Fusion
Dataset #19 · 14746903