Molecule card · MolClass #27579
22404742
22404742: 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
- 22404742Antifungal Pump Inhibitors · compound_name22404742Mitochondrial Fusion · compound_name
- MolClass ID
- 27579
- InChIKey
- HULZMRLVXSOPQJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4nc(N2CCOCC2)s[n+]4(c3ccccc3)
- Standard InChI
- InChI=1S/C18H18N3OS/c1-3-7-15(8-4-1)17-19-18(20-11-13-22-14-12-20)23-21(17)16-9-5-2-6-10-16/h1-10H,11-14H2/q+1
- Stored Murcko scaffold
- n1c(s[n+](-c2ccccc2)c1-c3ccccc3)N4CCOCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.736
- 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 · 22404742
Mitochondrial Fusion
Dataset #19 · 22404742