Molecule card · MolClass #39038
22410425
22410425: 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
- 22410425Mitochondrial Fusion · compound_name
- MolClass ID
- 39038
- InChIKey
- YPVVQFFKBWEEJH-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NC(=O)COC(=O)c1cccnc1(O))C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C19H18N4O5/c1-12-16(18(26)23(22(12)2)13-7-4-3-5-8-13)21-15(24)11-28-19(27)14-9-6-10-20-17(14)25/h3-10H,11H2,1-2H3,(H,20,25)(H,21,24)
- Stored Murcko scaffold
- n1cccc(c1)[CH]OC[CH]NC2=CNN([CH]2)c3ccccc3
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
- 9
- 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
- 112.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.248
- 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 · 22410425