Molecule card · MolClass #45699
3717716
3717716: 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
- 3717716Mitochondrial Fusion · compound_name
- MolClass ID
- 45699
- InChIKey
- JVVWWWVPPAQTDD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN2C(=O)c1ccccc1C2(=O))Nn3cnnc3
- Standard InChI
- InChI=1S/C13H11N5O3/c19-11(16-17-7-14-15-8-17)5-6-18-12(20)9-3-1-2-4-10(9)13(18)21/h1-4,7-8H,5-6H2,(H,16,19)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]CCn2cc3ccccc3c2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.042
- 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 · 3717716