Molecule card · MolClass #45184
7977485
7977485: 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
- 7977485Mitochondrial Fusion · compound_name
- MolClass ID
- 45184
- InChIKey
- QJAWLVVWBYSUSM-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1CCCC(O)=C1C(c2cccs2)C=3C(=O)N4CCCCC4
- Standard InChI
- InChI=1S/C20H24N2O2S/c1-13-17(20(24)22-10-3-2-4-11-22)19(16-9-6-12-25-16)18-14(21-13)7-5-8-15(18)23/h6,9,12,19,23H,2-5,7-8,10-11H2,1H3
- Stored Murcko scaffold
- N=1C=C([CH]N2CCCCC2)C(c3sccc3)C4=CCCCC14
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
- 81.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.505
- 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 · 7977485