Molecule card · MolClass #27128
22400721
22400721: 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
- 22400721Antifungal Pump Inhibitors · compound_name22400721Mitochondrial Fusion · compound_name
- MolClass ID
- 27128
- InChIKey
- CSOWNVMLIMOBRR-UHFFFAOYSA-O
- Canonical SMILES
- O=C(Nc1ccccc1)N4CCc2[n+](ccs2)c3ccccc34
- Standard InChI
- InChI=1S/C18H15N3OS/c22-18(19-14-6-2-1-3-7-14)21-11-10-17-20(12-13-23-17)15-8-4-5-9-16(15)21/h1-9,12-13H,10-11H2/p+1
- Stored Murcko scaffold
- s1cc[n+]-2c1CCN([CH]Nc3ccccc3)c4ccccc42
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.26
- 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 · 22400721
Mitochondrial Fusion
Dataset #19 · 22400721