Molecule card · MolClass #16030
3118945
3118945: 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
- 4241700Antifungal Pump Inhibitors · compound_name4241700Mitochondrial Fusion · compound_name
- MolClass ID
- 16030
- InChIKey
- XIEDWZFCGHTSJO-UHFFFAOYSA-N
- Canonical SMILES
- CCCCS(=O)(=O)N=C1NCN(CN1)Cc2ccco2
- Standard InChI
- InChI=1S/C12H20N4O3S/c1-2-3-7-20(17,18)15-12-13-9-16(10-14-12)8-11-5-4-6-19-11/h4-6H,2-3,7-10H2,1H3,(H2,13,14,15)
- Stored Murcko scaffold
- o1cccc1CN2CN[CH]NC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.385
- 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 · 3118945
Antifungal Pump Inhibitors
Dataset #18 · 4241700
Mitochondrial Fusion
Dataset #19 · 4241700