Molecule card · MolClass #45717
7973458
7973458: 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
- 7973458Mitochondrial Fusion · compound_name
- MolClass ID
- 45717
- InChIKey
- VLEUTQWKOOZXOW-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(NCc1ccncc1)C(=O)N2c3ccccc3
- Standard InChI
- InChI=1S/C16H15N3O2/c20-15-10-14(18-11-12-6-8-17-9-7-12)16(21)19(15)13-4-2-1-3-5-13/h1-9,14,18H,10-11H2
- Stored Murcko scaffold
- n1ccc(cc1)CNC2[CH]N([CH]C2)c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.184
- 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 · 7973458