Molecule card · MolClass #33287
4247069
4247069: 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
- 4247069Antifungal Pump Inhibitors · compound_name4247069Mitochondrial Fusion · compound_name
- MolClass ID
- 33287
- InChIKey
- DECKMPWAODWCFT-UHFFFAOYSA-N
- Canonical SMILES
- CCN1C(C)=C(CCC(=O)O)C(=O)n2nc(cc12)c3ccccc3(OC)
- Standard InChI
- InChI=1S/C19H21N3O4/c1-4-21-12(2)13(9-10-18(23)24)19(25)22-17(21)11-15(20-22)14-7-5-6-8-16(14)26-3/h5-8,11H,4,9-10H2,1-3H3,(H,23,24)
- Stored Murcko scaffold
- n1c(cc2NC=C[CH]n12)-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.
- 1985194#16891
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.147
- 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 · 4247069
Mitochondrial Fusion
Dataset #19 · 4247069