Molecule card · MolClass #35284
14734034
14734034: 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
- 14734034Antifungal Pump Inhibitors · compound_name14734034Mitochondrial Fusion · compound_name
- MolClass ID
- 35284
- InChIKey
- HSOCGWRKFWFHGR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc2cc3OC(CC1(CC(C)(C)NC(N1)=S)c3(cc2Cl))c4ccccc4Cl
- Standard InChI
- InChI=1S/C22H22Cl2N2O3S/c1-12(27)28-18-9-17-14(8-16(18)24)22(11-21(2,3)25-20(30)26-22)10-19(29-17)13-6-4-5-7-15(13)23/h4-9,19H,10-11H2,1-3H3,(H2,25,26,30)
- Stored Murcko scaffold
- O1c2ccccc2C3(N[CH]NCC3)CC1c4ccccc4
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.
- 1701939#18346
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.555
- 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 · 14734034
Mitochondrial Fusion
Dataset #19 · 14734034