Molecule card · MolClass #40357
17511046
17511046: 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
- 17511046Mitochondrial Fusion · compound_name
- MolClass ID
- 40357
- InChIKey
- IOAZYYKOWNFKAY-JQIJEIRASA-N
- Canonical SMILES
- COc5ccccc5(C=C4CCCC3=C4(Nc1nnnn1C3(c2ccccc2(OC))))
- Standard InChI
- InChI=1S/C23H23N5O2/c1-29-19-12-5-3-8-15(19)14-16-9-7-11-18-21(16)24-23-25-26-27-28(23)22(18)17-10-4-6-13-20(17)30-2/h3-6,8,10,12-14,22H,7,9,11H2,1-2H3,(H,24,25,27)/b16-14+
- Stored Murcko scaffold
- n1nc2NC=3C(=Cc4ccccc4)CCCC3C(c5ccccc5)n2n1
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.
- 17413777#27540
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 74.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.207
- 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 · 17511046