Molecule card · MolClass #30262
22401441
22401441: 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
- 22401441Antifungal Pump Inhibitors · compound_name22401441Mitochondrial Fusion · compound_name
- MolClass ID
- 30262
- InChIKey
- AVMXXESPIRVLPS-UHFFFAOYSA-N
- Canonical SMILES
- N=C2N(C(=O)C(c1ccccc1)S2)c4ncc(Cc3ccccc3)s4
- Standard InChI
- InChI=1S/C19H15N3OS2/c20-18-22(17(23)16(25-18)14-9-5-2-6-10-14)19-21-12-15(24-19)11-13-7-3-1-4-8-13/h1-10,12,16,20H,11H2
- Stored Murcko scaffold
- n1cc(sc1N2[CH]SC([CH]2)c3ccccc3)Cc4ccccc4
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.
- 22405237#41727
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.849
- 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 · 22401441
Mitochondrial Fusion
Dataset #19 · 22401441