Molecule card · MolClass #25621
7978441
7978441: 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
- 7978441Antifungal Pump Inhibitors · compound_name7978441Mitochondrial Fusion · compound_name
- MolClass ID
- 25621
- InChIKey
- AVDSFLMZEWGWOV-FMIVXFBMSA-N
- Canonical SMILES
- Cc1cc(C)nc(c1)N=C2C(=NSS2)Cl
- Standard InChI
- InChI=1S/C9H8ClN3S2/c1-5-3-6(2)11-7(4-5)12-9-8(10)13-15-14-9/h3-4H,1-2H3/b12-9+
- Stored Murcko scaffold
- N=1SSC(=Nc2ncccc2)C1
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.
- 24806478#49429
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.767
- 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 · 7978441
Mitochondrial Fusion
Dataset #19 · 7978441