Molecule card · MolClass #48786
4248311
4248311: 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
- 4248311Mitochondrial Fusion · compound_name
- MolClass ID
- 48786
- InChIKey
- VHWMXGYUQHKOMP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n4nnc2c4(ncnc2SCc3ccccc3)
- Standard InChI
- InChI=1S/C18H15N5OS/c1-24-15-9-7-14(8-10-15)23-17-16(21-22-23)18(20-12-19-17)25-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
- Stored Murcko scaffold
- n1nn(c2ncnc(SCc3ccccc3)c12)-c4ccccc4
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.
- 3034963#16226
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.196
- 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 · 4248311