Molecule card · MolClass #47287
14732995
14732995: 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
- 14732995Mitochondrial Fusion · compound_name
- MolClass ID
- 47287
- InChIKey
- BRRIUKLKAYFJMM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc4cn(CCNC(=O)c1ccc2ccccc2(c1))c3ccccc34)NCc5ccco5
- Standard InChI
- InChI=1S/C28H25N3O3S/c32-27(30-17-23-8-5-15-34-23)19-35-26-18-31(25-10-4-3-9-24(25)26)14-13-29-28(33)22-12-11-20-6-1-2-7-21(20)16-22/h1-12,15-16,18H,13-14,17,19H2,(H,29,33)(H,30,32)
- Stored Murcko scaffold
- o1cccc1CN[CH]CSc2cn(c3ccccc23)CCN[CH]c4ccc5ccccc5c4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 483.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.973
- 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 · 14732995