Molecule card · MolClass #48371
14738246
14738246: 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
- 14738246Mitochondrial Fusion · compound_name
- MolClass ID
- 48371
- InChIKey
- NALKOCYNNCMKMN-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4cc1c(cc(Cl)s1)n4(Cc2nc(oc2(C))c3cccc(C)c3)
- Standard InChI
- InChI=1S/C20H17ClN2O3S/c1-11-5-4-6-13(7-11)19-22-14(12(2)26-19)10-23-15-9-18(21)27-17(15)8-16(23)20(24)25-3/h4-9H,10H2,1-3H3
- Stored Murcko scaffold
- n1c(occ1Cn2ccc3sccc32)-c4ccccc4
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.
- 14738247#46942
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.88 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.552
- 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 · 14738246