Molecule card · MolClass #49576
24794647
24794647: 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
- 24794647Mitochondrial Fusion · compound_name
- MolClass ID
- 49576
- InChIKey
- BCGJDXZBLDYADU-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)C(NCc2ccccc2)=S
- Standard InChI
- InChI=1S/C18H22N2S/c1-3-20(4-2)17-12-10-16(11-13-17)18(21)19-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCc2ccccc2
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.
- Trimethobenzamide hydrochloride#1554
- 5771785#10008
- 5771789#10381
- 1510864#13344
- 0668-0119#24884
- 22404388#34913
- Cl.COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1#155293
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.705
- 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 · 24794647