Molecule card · MolClass #26054
17411387
17411387: 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
- 17411387Antifungal Pump Inhibitors · compound_name17411387Mitochondrial Fusion · compound_name
- MolClass ID
- 26054
- InChIKey
- NMCDVFXNBKEWCH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)n2cccc2)c3c(C)ccs3
- Standard InChI
- InChI=1S/C14H13N3S/c1-10-5-8-18-13(10)12-9-11(2)15-14(16-12)17-6-3-4-7-17/h3-9H,1-2H3
- Stored Murcko scaffold
- n1ccc(nc1-n2cccc2)-c3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.711
- 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 · 17411387
Mitochondrial Fusion
Dataset #19 · 17411387