Molecule card · MolClass #49394
24808258
24808258: 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
- 24808258Mitochondrial Fusion · compound_name
- MolClass ID
- 49394
- InChIKey
- VEQFWDSQSORWQK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3csc(Nc2ccc(C)cn2)n3
- Standard InChI
- InChI=1S/C16H15N3OS/c1-11-3-8-15(17-9-11)19-16-18-14(10-21-16)12-4-6-13(20-2)7-5-12/h3-10H,1-2H3,(H,17,18,19)
- Stored Murcko scaffold
- n1ccccc1Nc2nc(cs2)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.687
- 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 · 24808258