Molecule card · MolClass #39422
3713401
3713401: 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
- 3713401Mitochondrial Fusion · compound_name
- MolClass ID
- 39422
- InChIKey
- CYBTYOWGZLGKTN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2NC(=O)c1ccccc1C2(=O))N3CC=C(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C21H19N3O3/c25-19(23-12-10-16(11-13-23)15-6-2-1-3-7-15)14-24-21(27)18-9-5-4-8-17(18)20(26)22-24/h1-10H,11-14H2,(H,22,26)
- Stored Murcko scaffold
- c1ccc(cc1)C2=CCN([CH]Cn3cc4ccccc4c[nH]3)CC2
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
- 6
- 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
- 69.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.179
- 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 · 3713401