Molecule card · MolClass #44127
17401943
17401943: 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
- 17401943Mitochondrial Fusion · compound_name
- MolClass ID
- 44127
- InChIKey
- DBXRBZHNQFLVLG-UHFFFAOYSA-N
- Canonical SMILES
- CCc4cc3c(cc2C(=O)N(CC(=O)NCCCN1CC(C)CC(C)C1)N=Cn23)s4
- Standard InChI
- InChI=1S/C22H31N5O2S/c1-4-17-9-18-20(30-17)10-19-22(29)27(24-14-26(18)19)13-21(28)23-6-5-7-25-11-15(2)8-16(3)12-25/h9-10,14-16H,4-8,11-13H2,1-3H3,(H,23,28)
- Stored Murcko scaffold
- N1=Cn2c(cc3sccc32)[CH]N1C[CH]NCCCN4CCCCC4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.581 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.349
- 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 · 17401943