Molecule card · MolClass #46475
17401982
17401982: 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
- 17401982Mitochondrial Fusion · compound_name
- MolClass ID
- 46475
- InChIKey
- JKOZQADFJSCNSE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c4nnn(c1nc(nc(n1)N2CCCCC2)OC)c4(c3ccccc3)
- Standard InChI
- InChI=1S/C20H23N7O3/c1-3-30-17(28)15-16(14-10-6-4-7-11-14)27(25-24-15)19-21-18(22-20(23-19)29-2)26-12-8-5-9-13-26/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3
- Stored Murcko scaffold
- n1nn(-c2ncnc(n2)N3CCCCC3)c(c1)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.02
- 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 · 17401982