Molecule card · MolClass #51584
14735557
14735557: 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
- 14735557Mitochondrial Fusion · compound_name
- MolClass ID
- 51584
- InChIKey
- ATJLMUPTUZFLBK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSCc2cnn(c1ccccc1)c2n3cccc3)N4CCN(CC4)Cc5ccccc5
- Standard InChI
- InChI=1S/C27H29N5OS/c33-26(30-17-15-29(16-18-30)20-23-9-3-1-4-10-23)22-34-21-24-19-28-32(25-11-5-2-6-12-25)27(24)31-13-7-8-14-31/h1-14,19H,15-18,20-22H2
- Stored Murcko scaffold
- n1cc(c(-n2cccc2)n1-c3ccccc3)CSC[CH]N4CCN(Cc5ccccc5)CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.619 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.413
- 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 · 14735557