Molecule card · MolClass #48706
858116
858116: 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
- 858116Mitochondrial Fusion · compound_name
- MolClass ID
- 48706
- InChIKey
- AOHRVAFHTOLXAI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3nc2c(C(=O)N(C)C(=O)N2(C))n3(CCO)
- Standard InChI
- InChI=1S/C16H19N5O4/c1-19-13-12(14(23)20(2)16(19)24)21(8-9-22)15(18-13)17-10-4-6-11(25-3)7-5-10/h4-7,22H,8-9H2,1-3H3,(H,17,18)
- Stored Murcko scaffold
- n1cnc2nc(Nc3ccccc3)[nH]c2c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.757
- 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 · 858116