Molecule card · MolClass #48345
24799983
24799983: 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
- 24799983Mitochondrial Fusion · compound_name
- MolClass ID
- 48345
- InChIKey
- JTUXQTNMZMEBEY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)Cc3nnc(CCC(=O)NCc2ccsc2)o3
- Standard InChI
- InChI=1S/C19H21N3O4S/c1-24-15-3-4-16(25-2)14(9-15)10-19-22-21-18(26-19)6-5-17(23)20-11-13-7-8-27-12-13/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH]NCc3cscc3
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.032
- 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 · 24799983