Molecule card · MolClass #42547
7970056
7970056: 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
- 7970056Mitochondrial Fusion · compound_name
- MolClass ID
- 42547
- InChIKey
- NXQIRLYJSAYIKY-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c(C(c1ccco1)N2CCOCC2)sc4ncnn34
- Standard InChI
- InChI=1S/C13H14N4O3S/c18-12-11(21-13-14-8-15-17(12)13)10(9-2-1-5-20-9)16-3-6-19-7-4-16/h1-2,5,8,10,18H,3-4,6-7H2
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3occc3)N4CCOCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.203
- 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 · 7970056