Molecule card · MolClass #49531
24794916
24794916: 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
- 24794916Mitochondrial Fusion · compound_name
- MolClass ID
- 49531
- InChIKey
- WUHLJBQFJMHKAO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(Nc1ccc(cc1)CN2CCCCC2)=S)c3cccc(c3)OCc4ccccc4
- Standard InChI
- InChI=1S/C27H29N3O2S/c31-26(23-10-7-11-25(18-23)32-20-22-8-3-1-4-9-22)29-27(33)28-24-14-12-21(13-15-24)19-30-16-5-2-6-17-30/h1,3-4,7-15,18H,2,5-6,16-17,19-20H2,(H2,28,29,31,33)
- Stored Murcko scaffold
- O(c1cccc([CH]N[CH]Nc2ccc(cc2)CN3CCCCC3)c1)Cc4ccccc4
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.605 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.685
- 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 · 24794916