Molecule card · MolClass #44855
24831304
24831304: 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
- 24831304Mitochondrial Fusion · compound_name
- MolClass ID
- 44855
- InChIKey
- VYMKZGGRWUPARP-UHFFFAOYSA-N
- Canonical SMILES
- COCCN1C(N)=C(C(=O)NC1(=O))N(Cc2ccccc2)C(=O)c3ccc(C#N)cc3
- Standard InChI
- InChI=1S/C22H21N5O4/c1-31-12-11-26-19(24)18(20(28)25-22(26)30)27(14-16-5-3-2-4-6-16)21(29)17-9-7-15(13-23)8-10-17/h2-10H,11-12,14,24H2,1H3,(H,25,28,30)
- Stored Murcko scaffold
- [N]1[CH]N[CH]C(=C1)N([CH]c2ccccc2)Cc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.623
- 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 · 24831304