Molecule card · MolClass #37937
24812251
24812251: 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
- 24812251Mitochondrial Fusion · compound_name
- MolClass ID
- 37937
- InChIKey
- MNRSUOWDXMYYAR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))N2C(=O)C5=C(N=C2SCC3OCCO3)N(c4ccccc4)C(=S)S5
- Standard InChI
- InChI=1S/C23H21N3O5S3/c1-28-16-9-8-15(12-17(16)29-2)26-21(27)19-20(24-22(26)33-13-18-30-10-11-31-18)25(23(32)34-19)14-6-4-3-5-7-14/h3-9,12,18H,10-11,13H2,1-2H3
- Stored Murcko scaffold
- N1=C(SCC2OCCO2)N([CH]C=3S[CH]N(C13)c4ccccc4)c5ccccc5
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.
- 24812111#37958
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 515.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.972
- 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 · 24812251