Molecule card · MolClass #40992
24783705
24783705: 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
- 24783705Mitochondrial Fusion · compound_name
- MolClass ID
- 40992
- InChIKey
- CDBJRBFIVNEHPI-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(CCc3nnc(CCC(=O)N2CCCC2(c1nccs1))o3)c4
- Standard InChI
- InChI=1S/C21H24N4O3S/c1-27-16-5-2-4-15(14-16)7-8-18-23-24-19(28-18)9-10-20(26)25-12-3-6-17(25)21-22-11-13-29-21/h2,4-5,11,13-14,17H,3,6-10,12H2,1H3
- Stored Murcko scaffold
- n1nc(oc1CC[CH]N2CCCC2c3nccs3)CCc4ccccc4
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.
- 24799623#40898
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.85
- 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 · 24783705