Molecule card · MolClass #48949
24834289
24834289: 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
- 24834289Mitochondrial Fusion · compound_name
- MolClass ID
- 48949
- InChIKey
- XRNORKSKMFQMDY-YBFXNURJSA-N
- Canonical SMILES
- Cc3ccc(C)c(C=Nn1cc(nc1S)c2ccccc2)c3
- Standard InChI
- InChI=1S/C18H17N3S/c1-13-8-9-14(2)16(10-13)11-19-21-12-17(20-18(21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,22)/b19-11+
- Stored Murcko scaffold
- n1cn(N=Cc2ccccc2)cc1-c3ccccc3
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.
- 24836681#49007
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.416
- 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 · 24834289