Molecule card · MolClass #26156
17385895
17385895: 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
- 17385895Antifungal Pump Inhibitors · compound_name17385895Mitochondrial Fusion · compound_name
- MolClass ID
- 26156
- InChIKey
- WKNYINCNHDHIHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(N=NC1=C(O)c3cccc2cccc1c23)=S
- Standard InChI
- InChI=1S/C15H13N3OS/c1-2-16-15(20)18-17-13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)19/h3-8,19H,2H2,1H3,(H,16,20)
- Stored Murcko scaffold
- c1cc2cccc3C=Cc(c1)c23
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.
- 39653-72-0#2651
- 13132-28-0#8131
- 10353-98-7#8147
- 10353-99-8#8256
- 16953592#40938
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.4
- 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 · 17385895
Mitochondrial Fusion
Dataset #19 · 17385895