Molecule card · MolClass #47268
24790703
24790703: 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
- 24790703Mitochondrial Fusion · compound_name
- MolClass ID
- 47268
- InChIKey
- PBXCLSIGKWUSSD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(O)c1(OC))c3nc(N)ncc3(c2csc(C)n2)
- Standard InChI
- InChI=1S/C16H16N4O3S/c1-8-19-11(7-24-8)10-6-18-16(17)20-13(10)9-4-5-12(22-2)15(23-3)14(9)21/h4-7,21H,1-3H3,(H2,17,18,20)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c(c1)-c3ncsc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.52
- 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 · 24790703