Molecule card · MolClass #49338
24812172
24812172: 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
- 24812172Mitochondrial Fusion · compound_name
- MolClass ID
- 49338
- InChIKey
- REKPIJZVDZZFPG-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CSC(c1ccccc1Br)N2c3ccc(cn3)Cl
- Standard InChI
- InChI=1S/C14H10BrClN2OS/c15-11-4-2-1-3-10(11)14-18(13(19)8-20-14)12-6-5-9(16)7-17-12/h1-7,14H,8H2
- Stored Murcko scaffold
- n1ccccc1N2[CH]CSC2c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.002
- 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 · 24812172