Molecule card · MolClass #48758
14723686
14723686: 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
- 14723686Mitochondrial Fusion · compound_name
- MolClass ID
- 48758
- InChIKey
- XKXKLQUEFACDDZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1nonc1c4nc2ccccc2n4(Cc3ccccc3)
- Standard InChI
- InChI=1S/C18H15N5O2/c1-12(24)19-17-16(21-25-22-17)18-20-14-9-5-6-10-15(14)23(18)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,22,24)
- Stored Murcko scaffold
- n1onc(c1)-c2nc3ccccc3n2Cc4ccccc4
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.
- 4264278#31072
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 85.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.763
- 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 · 14723686