Molecule card · MolClass #39167
3714748
3714748: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3714748Mitochondrial Fusion · compound_name
- MolClass ID
- 39167
- InChIKey
- PQQFDUFBMANPCM-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=C1C=C(C)N(CCO)C(C)=C1)C(=O)SC2=S
- Standard InChI
- InChI=1S/C14H18N2O2S2/c1-4-15-12(13(18)20-14(15)19)11-7-9(2)16(5-6-17)10(3)8-11/h7-8,17H,4-6H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]S[CH]C1=C2C=CNC=C2
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
- 4
- 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
- 101.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.872
- 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.
Mitochondrial Fusion
Dataset #19 · 3714748