Molecule card · MolClass #42881
24819796
24819796: 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
- 24819796Mitochondrial Fusion · compound_name
- MolClass ID
- 42881
- InChIKey
- LMWGAEUBMGGSEU-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN1C(=N)c2cc(OC)c(cc2(N=C1SCC(=O)O))OC
- Standard InChI
- InChI=1S/C16H21N3O5S/c1-22-6-4-5-19-15(17)10-7-12(23-2)13(24-3)8-11(10)18-16(19)25-9-14(20)21/h7-8,17H,4-6,9H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- N1=CN[CH]c2ccccc12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.647
- 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 · 24819796