Molecule card · MolClass #44975
24800077
24800077: 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
- 24800077Mitochondrial Fusion · compound_name
- MolClass ID
- 44975
- InChIKey
- GMPZRIQJPXMLQF-UHFFFAOYSA-N
- Canonical SMILES
- CCOc4ccccc4(CN1CCN(CC1(CCO))Cc3nc2ccccc2s3)
- Standard InChI
- InChI=1S/C23H29N3O2S/c1-2-28-21-9-5-3-7-18(21)15-26-13-12-25(16-19(26)11-14-27)17-23-24-20-8-4-6-10-22(20)29-23/h3-10,19,27H,2,11-17H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2sc1CN3CCN(Cc4ccccc4)CC3
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.
- 24783949#41970
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.692
- 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 · 24800077