Molecule card · MolClass #46522
24828672
24828672: 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
- 24828672Mitochondrial Fusion · compound_name
- MolClass ID
- 46522
- InChIKey
- JXTBEMXNYIIFJS-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CSC(NCc1ccccc1)=N2)
- Standard InChI
- InChI=1S/C12H16N2S/c1-12(2)9-15-11(14-12)13-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
- Stored Murcko scaffold
- N1=C(SCC1)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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.767
- 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 · 24828672