Molecule card · MolClass #51629
14733933
14733933: 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
- 14733933Mitochondrial Fusion · compound_name
- MolClass ID
- 51629
- InChIKey
- AHEBMWPPIOTQOC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)N(CC(O)Cn3c4ccccc4(c2ccccc23))S(C)(=O)=O
- Standard InChI
- InChI=1S/C24H26N2O3S/c1-17-12-13-22(18(2)14-17)26(30(3,28)29)16-19(27)15-25-23-10-6-4-8-20(23)21-9-5-7-11-24(21)25/h4-14,19,27H,15-16H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NCCCn2c3ccccc3c4ccccc42
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.
- 1696480#13133
- 1309531#13136
- 1694366#13163
- COc1ccc(cc1)N(CC(O)Cn1c2ccccc2c2ccccc12)S(C)(=O)=O#151128
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.441
- 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 · 14733933