Molecule card · MolClass #45186
4249108
4249108: 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
- 4249108Mitochondrial Fusion · compound_name
- MolClass ID
- 45186
- InChIKey
- HFHODISSPBCMBX-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCCC(C1)C(=O)NCCN(C)Cc2ccccc2
- Standard InChI
- InChI=1S/C18H29N3O3S/c1-3-25(23,24)21-12-7-10-17(15-21)18(22)19-11-13-20(2)14-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)CNCCN[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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.284
- 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 · 4249108