Molecule card · MolClass #48964
24831387
24831387: 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
- 24831387Mitochondrial Fusion · compound_name
- MolClass ID
- 48964
- InChIKey
- QAXNAVOAQMKWLX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c2csc3nc(C)nc(c23)N4CCC(C)CC4
- Standard InChI
- InChI=1S/C21H25N3O2S/c1-13-7-9-24(10-8-13)20-19-16(12-27-21(19)23-14(2)22-20)15-5-6-17(25-3)18(11-15)26-4/h5-6,11-13H,7-10H2,1-4H3
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3ccccc3)N4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.757
- 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 · 24831387