Molecule card · MolClass #14990
1986308
1986308: 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
- 7964756Mitochondrial Fusion · compound_name
- MolClass ID
- 14990
- InChIKey
- PSAIXJTZFYXPPA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSc1nc(C)cc(n1)OC2CCC(=O)N(C)N2
- Standard InChI
- InChI=1S/C14H16N4O4S/c1-4-21-13(20)8-23-14-15-9(2)7-11(16-14)22-10-5-6-12(19)18(3)17-10/h5-7H,4,8H2,1-3H3
- Stored Murcko scaffold
- n1cnc(OC2=NN[CH]C=C2)cc1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.253
- 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 · 1986308
Mitochondrial Fusion
Dataset #19 · 7964756