Molecule card · MolClass #41285
24829561
24829561: 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
- 24829561Mitochondrial Fusion · compound_name
- MolClass ID
- 41285
- InChIKey
- CRBGHXOZNJAWBI-KAMYIIQDSA-N
- Canonical SMILES
- COCCN2C(=O)CSC2(=C(C#N)C(=O)NCc1ccco1)
- Standard InChI
- InChI=1S/C14H15N3O4S/c1-20-6-4-17-12(18)9-22-14(17)11(7-15)13(19)16-8-10-3-2-5-21-10/h2-3,5H,4,6,8-9H2,1H3,(H,16,19)/b14-11-
- Stored Murcko scaffold
- [N]1[CH]CSC1=C[CH]NCc2occc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.726
- 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 · 24829561