Molecule card · MolClass #40414
858226
858226: 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
- 858226Mitochondrial Fusion · compound_name
- MolClass ID
- 40414
- InChIKey
- OCRQQABGMPLXQL-GDNBJRDFSA-N
- Canonical SMILES
- O=C2C(=Cc1ccccn1)SC3=NCN(CN23)c4ccccc4
- Standard InChI
- InChI=1S/C17H14N4OS/c22-16-15(10-13-6-4-5-9-18-13)23-17-19-11-20(12-21(16)17)14-7-2-1-3-8-14/h1-10H,11-12H2/b15-10-
- Stored Murcko scaffold
- n1ccccc1C=C2SC3=NCN(c4ccccc4)CN3[CH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.863
- 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 · 858226