Molecule card · MolClass #41970
24783949
24783949: 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
- 24783949Mitochondrial Fusion · compound_name
- MolClass ID
- 41970
- InChIKey
- VHAXPWYWYZNKBM-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(CN1CCN(CC1(CCO))Cc3nc2ccccc2s3)c(C)c4(C)
- Standard InChI
- InChI=1S/C24H31N3O2S/c1-17-18(2)22(29-3)9-8-19(17)14-27-12-11-26(15-20(27)10-13-28)16-24-25-21-6-4-5-7-23(21)30-24/h4-9,20,28H,10-16H2,1-3H3
- 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.
- 24800077#44975
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.589 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.932
- 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 · 24783949