Molecule card · MolClass #15154
1911507
1911507: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24822312Antifungal Pump Inhibitors · compound_name24822312Mitochondrial Fusion · compound_name
- MolClass ID
- 15154
- InChIKey
- OEPSCFGAQZUCOE-UHFFFAOYSA-N
- Canonical SMILES
- N#CCC(=O)c1c(ccs1)n2cccc2
- Standard InChI
- InChI=1S/C11H8N2OS/c12-5-3-10(14)11-9(4-8-15-11)13-6-1-2-7-13/h1-2,4,6-8H,3H2
- Stored Murcko scaffold
- s1ccc(c1)-n2cccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.451
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1911507
Antifungal Pump Inhibitors
Dataset #18 · 24822312
Mitochondrial Fusion
Dataset #19 · 24822312