Molecule card · MolClass #46006
14721221
14721221: 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
- 14721221Mitochondrial Fusion · compound_name
- MolClass ID
- 46006
- InChIKey
- KAJJNIMIGDYVRZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C4CC(n5ncc(C(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O))c5(N4))C(F)(F)F
- Standard InChI
- InChI=1S/C26H25F3N6O3/c1-15-22(25(37)35(33(15)2)17-9-5-4-6-10-17)32-24(36)19-14-30-34-21(26(27,28)29)13-20(31-23(19)34)16-8-7-11-18(12-16)38-3/h4-12,14,20-21,31H,13H2,1-3H3,(H,32,36)
- Stored Murcko scaffold
- n1cc([CH]NC2=CNN([CH]2)c3ccccc3)c4NC(c5ccccc5)CCn14
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 526.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.778
- 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 · 14721221