Molecule card · MolClass #49391
24807743
24807743: 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
- 24807743Mitochondrial Fusion · compound_name
- MolClass ID
- 49391
- InChIKey
- HXEITSCBQYERQP-UHFFFAOYSA-N
- Canonical SMILES
- COCC(=O)Nc2nnc(c1ccc(cc1)C(C)(C)C)s2
- Standard InChI
- InChI=1S/C15H19N3O2S/c1-15(2,3)11-7-5-10(6-8-11)13-17-18-14(21-13)16-12(19)9-20-4/h5-8H,9H2,1-4H3,(H,16,18,19)
- Stored Murcko scaffold
- n1nc(sc1)-c2ccccc2
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.799
- 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 · 24807743