Molecule card · MolClass #48657
14737805
14737805: 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
- 14737805Mitochondrial Fusion · compound_name
- MolClass ID
- 48657
- InChIKey
- VKCDTGWTXBJSKH-UHFFFAOYSA-N
- Canonical SMILES
- Nc2c(nnn2(CC(=O)Nc1ccccc1))C(=O)NCc3ccco3
- Standard InChI
- InChI=1S/C16H16N6O3/c17-15-14(16(24)18-9-12-7-4-8-25-12)20-21-22(15)10-13(23)19-11-5-2-1-3-6-11/h1-8H,9-10,17H2,(H,18,24)(H,19,23)
- Stored Murcko scaffold
- n1nn(cc1[CH]NCc2occc2)C[CH]Nc3ccccc3
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.
- 24823867#46983
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.627
- 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 · 14737805