Molecule card · MolClass #32157
24781854
24781854: 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
- 24781854Antifungal Pump Inhibitors · compound_name24781854Mitochondrial Fusion · compound_name
- MolClass ID
- 32157
- InChIKey
- AGXUUOJHZDZBFN-UWVJOHFNSA-N
- Canonical SMILES
- O=C(CN3C(=O)CSC3(=Cc1nc(cs1)c2ccc(cc2)Cl))Nc4cccnc4Cl
- Standard InChI
- InChI=1S/C20H14Cl2N4O2S2/c21-13-5-3-12(4-6-13)15-10-29-17(25-15)8-19-26(18(28)11-30-19)9-16(27)24-14-2-1-7-23-20(14)22/h1-8,10H,9,11H2,(H,24,27)/b19-8-
- Stored Murcko scaffold
- n1cccc(c1)N[CH]CN2[CH]CSC2=Cc3nc(cs3)-c4ccccc4
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
- 6
- 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
- 128.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.239
- 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 · 24781854
Mitochondrial Fusion
Dataset #19 · 24781854