Molecule card · MolClass #30001
4248413
4248413: 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
- 4248413Antifungal Pump Inhibitors · compound_name4248413Mitochondrial Fusion · compound_name
- MolClass ID
- 30001
- InChIKey
- GPIWOEZJRYCGCX-LFYBBSHMSA-N
- Canonical SMILES
- CCc2nnc(N=CC=1C(=O)OC(C)(C)OC=1(O))s2
- Standard InChI
- InChI=1S/C11H13N3O4S/c1-4-7-13-14-10(19-7)12-5-6-8(15)17-11(2,3)18-9(6)16/h5,15H,4H2,1-3H3/b12-5+
- Stored Murcko scaffold
- n1nc(N=CC=2[CH]OCOC2)sc1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.445
- 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 · 4248413
Mitochondrial Fusion
Dataset #19 · 4248413