Molecule card · MolClass #48647
14737612
14737612: 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
- 14737612Mitochondrial Fusion · compound_name
- MolClass ID
- 48647
- InChIKey
- ITMIOWUAOJCMET-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(NC(=O)CCNS(=O)(=O)c1cc(cnc1(N))Br)c(c2)Cl
- Standard InChI
- InChI=1S/C15H16BrClN4O3S/c1-9-2-3-12(11(17)6-9)21-14(22)4-5-20-25(23,24)13-7-10(16)8-19-15(13)18/h2-3,6-8,20H,4-5H2,1H3,(H2,18,19)(H,21,22)
- Stored Murcko scaffold
- n1cccc(SNCC[CH]Nc2ccccc2)c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.736 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.141
- 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 · 14737612