Molecule card · MolClass #52377
860140
860140: 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
- 860140Mitochondrial Fusion · compound_name
- MolClass ID
- 52377
- InChIKey
- NANRDHMGNGOEQN-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)NC(=O)c2c3(nc(n2(CCSc1ncccn1))Br)
- Standard InChI
- InChI=1S/C12H11BrN6O2S/c1-18-8-7(9(20)17-12(18)21)19(10(13)16-8)5-6-22-11-14-3-2-4-15-11/h2-4H,5-6H2,1H3,(H,17,20,21)
- Stored Murcko scaffold
- n1cccnc1SCCn2cnc3[N][CH]N[CH]c32
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.798
- 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 · 860140