Molecule card · MolClass #37753
14741890
14741890: 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
- 14741890Mitochondrial Fusion · compound_name
- MolClass ID
- 37753
- InChIKey
- JTRAASPUMUPEGS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)N(C)CCO)c3nn4c(C)nnc4(c2ccccc23)
- Standard InChI
- InChI=1S/C20H21N5O3S/c1-13-8-9-15(12-18(13)29(27,28)24(3)10-11-26)19-16-6-4-5-7-17(16)20-22-21-14(2)25(20)23-19/h4-9,12,26H,10-11H2,1-3H3
- Stored Murcko scaffold
- n1nc2c3ccccc3c(nn2c1)-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.081
- 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 · 14741890