Molecule card · MolClass #32156
14742218
14742218: 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
- 14742218Antifungal Pump Inhibitors · compound_name14742218Mitochondrial Fusion · compound_name
- MolClass ID
- 32156
- InChIKey
- MJHGCBSPSLDUBM-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(=O)(OCC)C2(C=C(C(=O)c1ccccc12)Cl)(NS(=O)(=O)c3ccccc3)
- Standard InChI
- InChI=1S/C20H21ClNO6PS/c1-3-27-29(24,28-4-2)20(22-30(25,26)15-10-6-5-7-11-15)14-18(21)19(23)16-12-8-9-13-17(16)20/h5-14,22H,3-4H2,1-2H3
- Stored Murcko scaffold
- S(NC1C=C[CH]c2ccccc21)c3ccccc3
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.
- 17507336#35046
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.017
- 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 · 14742218
Mitochondrial Fusion
Dataset #19 · 14742218