Molecule card · MolClass #28510
17385710
17385710: 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
- 17385710Antifungal Pump Inhibitors · compound_name17385710Mitochondrial Fusion · compound_name
- MolClass ID
- 28510
- InChIKey
- KXALOVOFOCKYSD-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nc(CCl)nc3cc(c1ccc(cc1)Cl)sc23
- Standard InChI
- InChI=1S/C13H8Cl2N2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc2cc(sc2c1)-c3ccccc3
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.654
- 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 · 17385710
Mitochondrial Fusion
Dataset #19 · 17385710