Molecule card · MolClass #48484
4246524
4246524: 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
- 4246524Mitochondrial Fusion · compound_name
- MolClass ID
- 48484
- InChIKey
- ROAMKAQTTHWHOX-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCCN(C)Cc2ccccc2
- Standard InChI
- InChI=1S/C20H33N3O3S/c1-3-15-27(25,26)23-14-7-11-19(17-23)20(24)21-12-8-13-22(2)16-18-9-5-4-6-10-18/h4-6,9-10,19H,3,7-8,11-17H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- c1ccc(cc1)CNCCCN[CH]C2CNCCC2
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.561 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2
- 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 · 4246524