Molecule card · MolClass #45274
14742413
14742413: 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
- 14742413Mitochondrial Fusion · compound_name
- MolClass ID
- 45274
- InChIKey
- AKAVUCNLJOPPAC-UHFFFAOYSA-N
- Canonical SMILES
- CCN4C(=O)N(Cc1ccco1)C(=N)c3c2CC(C)(C)OCc2sc34
- Standard InChI
- InChI=1S/C18H21N3O3S/c1-4-20-16-14(12-8-18(2,3)24-10-13(12)25-16)15(19)21(17(20)22)9-11-6-5-7-23-11/h5-7,19H,4,8-10H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]N([CH]c2c1sc3c2CCOC3)Cc4occc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.868
- 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 · 14742413