Molecule card · MolClass #41206
24786375
24786375: 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
- 24786375Mitochondrial Fusion · compound_name
- MolClass ID
- 41206
- InChIKey
- ALTILUMTBZMJFX-AEBOSEQSSA-N
- Canonical SMILES
- CCOC(=O)C=C3N(CC(=O)NCc1ccc(C)cc1)C(=O)C(=Cc2c(C)ccs2)S3
- Standard InChI
- InChI=1S/C23H24N2O4S2/c1-4-29-22(27)12-21-25(14-20(26)24-13-17-7-5-15(2)6-8-17)23(28)19(31-21)11-18-16(3)9-10-30-18/h5-12H,4,13-14H2,1-3H3,(H,24,26)/b19-11-,21-12-
- Stored Murcko scaffold
- s1cccc1C=C2S[CH]N([CH]2)C[CH]NCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.581 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.11
- 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 · 24786375