Molecule card · MolClass #34211
26668919
26668919: 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
- 26668919Antifungal Pump Inhibitors · compound_name4262810Mitochondrial Fusion · compound_name
- MolClass ID
- 34211
- InChIKey
- LPNHVBDXCGLOBH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1c3nnc2c4ccccc4(c(C)nn23))S(=O)(=O)NCc5ccco5
- Standard InChI
- InChI=1S/C22H19N5O4S/c1-14-17-7-3-4-8-18(17)21-24-25-22(27(21)26-14)19-12-16(9-10-20(19)30-2)32(28,29)23-13-15-6-5-11-31-15/h3-12,23H,13H2,1-2H3
- Stored Murcko scaffold
- n1nc2c3ccccc3cnn2c1-c4cccc(SNCc5occc5)c4
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
- 120 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.647
- 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 · 26668919
Mitochondrial Fusion
Dataset #19 · 4262810