Molecule card · MolClass #42165
7976972
7976972: 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
- 7976972Mitochondrial Fusion · compound_name
- MolClass ID
- 42165
- InChIKey
- NDWYEVRUMZGNSN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccccc1Cl)Nn2cnnc2
- Standard InChI
- InChI=1S/C10H9ClN4O2/c11-8-3-1-2-4-9(8)17-5-10(16)14-15-6-12-13-7-15/h1-4,6-7H,5H2,(H,14,16)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]COc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.657 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.309
- 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 · 7976972