Molecule card · MolClass #45887
857637
857637: 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
- 857637Mitochondrial Fusion · compound_name
- MolClass ID
- 45887
- InChIKey
- KLVGLOZHZKHOKK-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(O)nc(n1)SC34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C14H18N2O2S/c17-11-4-12(18)16-13(15-11)19-14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10H,1-3,5-7H2,(H2,15,16,17,18)
- Stored Murcko scaffold
- n1cccnc1SC23CC4CC(CC(C4)C2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.832
- 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 · 857637