Molecule card · MolClass #37851
14722034
14722034: 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
- 14722034Mitochondrial Fusion · compound_name
- MolClass ID
- 37851
- InChIKey
- XKXRIVGVOQELNQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN2CNC3=C(C2)C(=O)N(C)C(=O)N3(C)
- Standard InChI
- InChI=1S/C16H20N4O3/c1-18-14-13(15(21)19(2)16(18)22)9-20(10-17-14)8-11-4-6-12(23-3)7-5-11/h4-7,17H,8-10H2,1-3H3
- Stored Murcko scaffold
- n1cnc2NCN(Cc3ccccc3)Cc2c1
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.
- 4244587#37364
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.805
- 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 · 14722034