Molecule card · MolClass #41675
4248308
4248308: 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
- 4248308Mitochondrial Fusion · compound_name
- MolClass ID
- 41675
- InChIKey
- BLTLRPYCNDIWTB-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCCN(C)c2ccccc2
- Standard InChI
- InChI=1S/C19H31N3O3S/c1-3-15-26(24,25)22-14-7-9-17(16-22)19(23)20-12-8-13-21(2)18-10-5-4-6-11-18/h4-6,10-11,17H,3,7-9,12-16H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)NCCCN[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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.458
- 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 · 4248308