Molecule card · MolClass #45477
846943
846943: 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
- 846943Mitochondrial Fusion · compound_name
- MolClass ID
- 45477
- InChIKey
- VHJWMNZGMCXGFL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccnc1)c3cn(CCc2ccccc2)nn3
- Standard InChI
- InChI=1S/C17H17N5O/c23-17(19-12-15-7-4-9-18-11-15)16-13-22(21-20-16)10-8-14-5-2-1-3-6-14/h1-7,9,11,13H,8,10,12H2,(H,19,23)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]c2nnn(c2)CCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.704
- 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 · 846943