Molecule card · MolClass #42500
24836816
24836816: 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
- 24836816Mitochondrial Fusion · compound_name
- MolClass ID
- 42500
- InChIKey
- XIADMJSUPPIMFA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1cccnc1c(c2)CSc3nc(C)cc(O)n3
- Standard InChI
- InChI=1S/C16H15N3OS/c1-10-6-12-4-3-5-17-15(12)13(7-10)9-21-16-18-11(2)8-14(20)19-16/h3-8H,9H2,1-2H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cccnc1SCc2cccc3cccnc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 84.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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 · 24836816